N-[4-(6-methoxypyridin-3-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

• ChemBase编号: 536663
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12NC(=O)CC(c1ccc(NC(=O)C1CCCC1)c2)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1ccc(c2)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H23N3O3/c1-27-20-9-6-14(12-22-20)17-11-19(25)24-18-10-15(7-8-16(17)18)23-21(26)13-4-2-3-5-13/h6-10,12-13,17H,2-5,11H2,1H3,(H,23,26)(H,24,25)
• InChIKey: CZMNESSNXKTISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(6-methoxypyridin-3-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-(6-methoxypyridin-3-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclopentanecarboxamide
• 别名: N-[4-(6-methoxypyridin-3-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.315122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0625515
• LogD (pH = 7.4): 3.063191
• Log P: 3.0631998
• 摩尔折射率: 104.9135 cm^3
• 极化性: 39.053974 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 4