5-chloro-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 587557
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C17H17ClN4O3/c1-22(17(24)10-7-12(18)16(23)19-9-10)6-5-15-20-13-4-3-11(25-2)8-14(13)21-15/h3-4,7-9H,5-6H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UHRACCFODYQNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.242368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45947722
• LogD (pH = 7.4): 0.90003455
• Log P: 0.9163502
• 摩尔折射率: 94.4641 cm^3
• 极化性: 36.7997 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5