1-(5,8-dimethoxy-4-methylquinolin-2-yl)-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 574086
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c2c(c(cc1N1CC(C(=O)NC)CC1)C)c(ccc2OC)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C18H23N3O3/c1-11-9-15(21-8-7-12(10-21)18(22)19-2)20-17-14(24-4)6-5-13(23-3)16(11)17/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,22)
• InChIKey: YWZDLJCSLQIFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,8-dimethoxy-4-methylquinolin-2-yl)-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(5,8-dimethoxy-4-methylquinolin-2-yl)-N-methylpyrrolidine-3-carboxamide
• 别名: 1-(5,8-dimethoxy-4-methylquinolin-2-yl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.304313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9793767
• LogD (pH = 7.4): 2.228307
• Log P: 2.2326636
• 摩尔折射率: 93.0348 cm^3
• 极化性: 36.40557 Å^3
• 极化表面积: 63.69 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: 2.94
• LOG S: -4.12
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4