N-[2-(7-methoxy-6-{[(5Z)-1-[(4-methoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

• ChemBase ID: 189862
• Molecular Formular: C31H29N3O8
• Molecular Mass: 571.57726
• Monoisotopic Mass: 571.1954649
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)c3ccccc3)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C31H29N3O8/c1-33(29(36)20-7-5-4-6-8-20)14-13-21-15-25-27(42-18-41-25)26(40-3)23(21)16-24-28(35)32-31(38)34(30(24)37)17-19-9-11-22(39-2)12-10-19/h4-12,15-16H,13-14,17-18H2,1-3H3,(H,32,35,38)/b24-16-
• InChIKey: ALADLVUTOFRBNX-JLPGSUDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-methoxy-6-{[(5Z)-1-[(4-methoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• IUPAC Traditional name: N-[2-(7-methoxy-6-{[(5Z)-1-[(4-methoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

Database IDs

• PubChem SID: 164245772
• PubChem CID: 16397371

CALCULATED PROPERTIES

• Acid pKa: 8.075528
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.3494306
• LogD (pH = 7.4): 3.2684376
• Log P: 3.3505704
• Molar Refractivity: 152.5632 cm^3
• Polarizability: 58.073143 Å^3
• Polar Surface Area: 123.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds