3-{[(cyclopropylmethyl)(propan-2-yl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 852580
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CC1CC1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN(C(C)C)CC1CC1
• InChI: InChI=1S/C18H24N2O/c1-12(2)20(10-14-5-6-14)11-16-9-15-7-4-13(3)8-17(15)19-18(16)21/h4,7-9,12,14H,5-6,10-11H2,1-3H3,(H,19,21)
• InChIKey: UUMILXVZRDORPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)(propan-2-yl)amino]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(cyclopropylmethyl)(isopropyl)amino]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[(cyclopropylmethyl)(isopropyl)amino]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.058702327
• LogD (pH = 7.4): 1.1704835
• Log P: 3.4880497
• 摩尔折射率: 89.2884 cm^3
• 极化性: 33.463676 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.44
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5