3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 599926
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CC1CC1)CCOC
• Canonical SMILES: COCCN(Cc1cc2cc(C)ccc2[nH]c1=O)CC1CC1
• InChI: InChI=1S/C18H24N2O2/c1-13-3-6-17-15(9-13)10-16(18(21)19-17)12-20(7-8-22-2)11-14-4-5-14/h3,6,9-10,14H,4-5,7-8,11-12H2,1-2H3,(H,19,21)
• InChIKey: DTQSDAGOAAAVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[(cyclopropylmethyl)(2-methoxyethyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.8709545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49240157
• LogD (pH = 7.4): 1.135465
• Log P: 2.6676915
• 摩尔折射率: 91.1645 cm^3
• 极化性: 34.138714 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.16
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7