3-[(benzylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 650838
• 分子式: C27H28N2O3
• 平均质量: 428.52282
• 单一同位素质量: 428.20999277
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1ccccc1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNCc3ccccc3)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H28N2O3/c1-19-9-11-21(12-10-19)18-29-24-15-26(32-3)25(31-2)14-22(24)13-23(27(29)30)17-28-16-20-7-5-4-6-8-20/h4-15,28H,16-18H2,1-3H3
• InChIKey: XQNQLNUIFRTBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(benzylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
• 别名: 3-[(benzylamino)methyl]-6,7-dimethoxy-1-(4-methylbenzyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8184693
• LogD (pH = 7.4): 3.5195634
• Log P: 4.5487113
• 摩尔折射率: 128.1518 cm^3
• 极化性: 49.206203 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.51
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6