5-chloro-4,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 510923
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C18H26ClN3O3/c1-12-14(17(24)21-13(2)15(12)19)16(23)20-11-18(5-3-4-6-18)22-7-9-25-10-8-22/h3-11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: BGXIDJCIUDKKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-4,6-dimethyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-4,6-dimethyl-N-[(1-morpholin-4-ylcyclopentyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.674526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6734926
• LogD (pH = 7.4): 0.8288443
• Log P: 1.0534835
• 摩尔折射率: 99.0522 cm^3
• 极化性: 37.726933 Å^3
• 极化表面积: 70.67 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: 0.5
• LOG S: -2.31
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4