7-acetamido-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 513495
• 分子式: C27H24N6O2S
• 平均质量: 496.58346
• 单一同位素质量: 496.16814504
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3c(ncs3)c3ccccc3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C27H24N6O2S/c1-18(34)32-23-14-20(13-22-26(23)33(16-30-22)12-10-21-9-5-6-11-28-21)27(35)29-15-24-25(31-17-36-24)19-7-3-2-4-8-19/h2-9,11,13-14,16-17H,10,12,15H2,1H3,(H,29,35)(H,32,34)
• InChIKey: OUFUYDIEZTXPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.439408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8425462
• LogD (pH = 7.4): 3.1638877
• Log P: 3.1692731
• 摩尔折射率: 139.7055 cm^3
• 极化性: 54.741997 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.21
• LOG S: -7.72
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8