N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 495866
• 分子式: C29H28N2O3
• 平均质量: 452.54422
• 单一同位素质量: 452.20999277
• SMILES: n1c(c(CN(C(=O)CC)Cc2cc3c(OCO3)cc2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: CCC(=O)N(Cc1cc2ccc(cc2nc1c1cccc(c1)C)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N2O3/c1-4-28(32)31(16-21-9-11-26-27(14-21)34-18-33-26)17-24-15-22-10-8-20(3)13-25(22)30-29(24)23-7-5-6-19(2)12-23/h5-15H,4,16-18H2,1-3H3
• InChIKey: ZWYJMKYUUSGTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.395597
• LogD (pH = 7.4): 6.4072022
• Log P: 6.4073524
• 摩尔折射率: 132.6462 cm^3
• 极化性: 53.97035 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.31
• LOG S: -5.28
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5