N-methyl-N-{1-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 396248
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O3/c1-13-10-18(24)16-6-4-5-7-17(16)22(13)12-19(25)21-9-8-15(11-21)20(3)14(2)23/h4-7,10,15H,8-9,11-12H2,1-3H3
• InChIKey: HMCSCPTUBBJRRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-{1-[2-(2-methyl-4-oxoquinolin-1-yl)acetyl]pyrrolidin-3-yl}acetamide
• 别名: N-methyl-N-{1-[(2-methyl-4-oxoquinolin-1(4H)-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.97703
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30006745
• LogD (pH = 7.4): 0.3000686
• Log P: 0.30006862
• 摩尔折射率: 97.6297 cm^3
• 极化性: 36.18586 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.31
• LOG S: -3.26
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3