3-{[4-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 422726
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C20H29N3O/c1-14-10-15(2)19-16(11-14)12-17(20(24)21-19)13-23-8-5-6-18(7-9-23)22(3)4/h10-12,18H,5-9,13H2,1-4H3,(H,21,24)
• InChIKey: XBMCYHXVWAIKGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(dimethylamino)azepan-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[4-(dimethylamino)-1-azepanyl]methyl}-6,8-dimethyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.025929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4940004
• LogD (pH = 7.4): -0.1469313
• Log P: 2.9916797
• 摩尔折射率: 103.3159 cm^3
• 极化性: 38.598606 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3