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

• ChemBase编号: 435038
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC(O)CO)CC1CCCCC1
• Canonical SMILES: OCC(CNCc1cc2cc(OC)c(cc2n(c1=O)CC1CCCCC1)OC)O
• InChI: InChI=1S/C22H32N2O5/c1-28-20-9-16-8-17(11-23-12-18(26)14-25)22(27)24(19(16)10-21(20)29-2)13-15-6-4-3-5-7-15/h8-10,15,18,23,25-26H,3-7,11-14H2,1-2H3
• InChIKey: VPPBPLHEGZNQJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004165
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1705511
• LogD (pH = 7.4): 0.56188047
• Log P: 1.3801901
• 摩尔折射率: 111.8852 cm^3
• 极化性: 43.4924 Å^3
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.36
• LOG S: -2.66
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 7