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

• ChemBase ID: 190563
• Molecular Formular: C30H27N3O8
• Molecular Mass: 557.55068
• Monoisotopic Mass: 557.17981484
• SMILES: N1(C(=O)/C(=C\c2c(c3c(cc2CCN(C(=O)c2ccccc2)C)OCO3)OC)/C(=O)NC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)/C(=C/c2c(CCN(C(=O)c3ccccc3)C)cc3c(c2OC)OCO3)/C1=O
• InChI: InChI=1S/C30H27N3O8/c1-32(28(35)18-7-5-4-6-8-18)14-13-19-15-24-26(41-17-40-24)25(39-3)22(19)16-23-27(34)31-30(37)33(29(23)36)20-9-11-21(38-2)12-10-20/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,34,37)/b23-16-
• InChIKey: TZSWGMCXYLZDDB-KQWNVCNZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246473
• PubChem CID: 16397559

CALCULATED PROPERTIES

• Acid pKa: 7.5618024
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.2803476
• LogD (pH = 7.4): 3.0598335
• Log P: 3.2840557
• Molar Refractivity: 147.7282 cm^3
• Polarizability: 56.223557 Å^3
• Polar Surface Area: 123.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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