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

• ChemBase编号: 394541
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(Cc1cc2cc(OC)c(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C18H24N2O4/c1-20(18(5-6-18)11-22-2)10-13-7-12-8-15(23-3)16(24-4)9-14(12)19-17(13)21/h7-9H,5-6,10-11H2,1-4H3,(H,19,21)
• InChIKey: FZAXIFOOTGTFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.281689
• LogD (pH = 7.4): 0.48930988
• Log P: 1.4476835
• 摩尔折射率: 94.2085 cm^3
• 极化性: 35.575974 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.1
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 7