1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 644522
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCc1cnccc1)CC1CCCCC1
• Canonical SMILES: COc1cc2cc(CNCc3cccnc3)c(=O)n(c2cc1OC)CC1CCCCC1
• InChI: InChI=1S/C25H31N3O3/c1-30-23-12-20-11-21(16-27-15-19-9-6-10-26-14-19)25(29)28(22(20)13-24(23)31-2)17-18-7-4-3-5-8-18/h6,9-14,18,27H,3-5,7-8,15-17H2,1-2H3
• InChIKey: BVVQPVRKCBAULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[(pyridin-3-ylmethyl)amino]methyl}quinolin-2-one
• 别名: 1-(cyclohexylmethyl)-6,7-dimethoxy-3-{[(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79454213
• LogD (pH = 7.4): 2.5275464
• Log P: 3.2074277
• 摩尔折射率: 122.0861 cm^3
• 极化性: 47.250618 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.71
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6