N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 690771
• 分子式: C18H14ClN3O2
• 平均质量: 339.77566
• 单一同位素质量: 339.07745438
• SMILES: C(=O)(NC(c1ccc(cc1)Cl)c1ccncc1)c1c(nccc1)O
• Canonical SMILES: Clc1ccc(cc1)C(c1ccncc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H14ClN3O2/c19-14-5-3-12(4-6-14)16(13-7-10-20-11-8-13)22-18(24)15-2-1-9-21-17(15)23/h1-11,16H,(H,21,23)(H,22,24)
• InChIKey: XLLGABVMRRFQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.025774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.559554
• LogD (pH = 7.4): 3.6632922
• Log P: 3.6658676
• 摩尔折射率: 91.7139 cm^3
• 极化性: 34.871124 Å^3
• 极化表面积: 75.11 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: 2.94
• LOG S: -2.89
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4