3-[4-(dimethylamino)azepane-1-carbonyl]-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 600954
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-7-17-15(11-13)18(23)16(12-20-17)19(24)22-9-4-5-14(8-10-22)21(2)3/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,20,23)
• InChIKey: MSUBIEBETKZLLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.029115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.972153
• LogD (pH = 7.4): 0.5385145
• Log P: 1.1176419
• 摩尔折射率: 97.8455 cm^3
• 极化性: 36.412525 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2