N-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 385302
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(N(C(=O)C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(22)20(2)15-6-7-21(11-15)10-14-8-13-4-5-16(24-3)9-17(13)19-18(14)23/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,19,23)
• InChIKey: INZOSGRVFFDIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-{1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyrrolidin-3-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.197295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.029391
• LogD (pH = 7.4): -0.26317593
• Log P: 0.45673767
• 摩尔折射率: 94.4579 cm^3
• 极化性: 35.411537 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4