N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 562228
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H27NO4/c1-23(2,26)11-10-16-4-3-5-18(12-16)22(25)24(19-7-8-19)14-17-6-9-20-21(13-17)28-15-27-20/h3-6,9,12-13,19,26H,7-8,10-11,14-15H2,1-2H3
• InChIKey: BMDDCOADDNOLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.747541
• LogD (pH = 7.4): 3.7475412
• Log P: 3.7475412
• Molar Refractivity: 107.7494 cm^3
• Polarizability: 41.600777 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.37
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7