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

• ChemBase编号: 710075
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(Cc1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C17H22N2O3/c1-19(17(6-7-17)11-21-2)10-13-8-12-4-5-14(22-3)9-15(12)18-16(13)20/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,20)
• InChIKey: LUWHGRNZKXXXTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1397967
• LogD (pH = 7.4): 0.6299959
• Log P: 1.6053547
• 摩尔折射率: 87.7453 cm^3
• 极化性: 33.048218 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.95
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6