N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 412948
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C17H17ClN4O2/c1-9-6-10(2)19-16(23)15(9)17(24)22(3)8-14-20-12-5-4-11(18)7-13(12)21-14/h4-7H,8H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: FKTQNQIWVATJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8685255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2979547
• LogD (pH = 7.4): 1.3766485
• Log P: 1.377891
• 摩尔折射率: 93.4912 cm^3
• 极化性: 36.135597 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.24
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3