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

• ChemBase编号: 498899
• 分子式: C27H24N6O2S
• 平均质量: 496.58346
• 单一同位素质量: 496.16814504
• SMILES: n1c(csc1CNC(=O)c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H24N6O2S/c1-18(34)31-23-14-20(13-22-26(23)33(17-30-22)12-10-21-9-5-6-11-28-21)27(35)29-15-25-32-24(16-36-25)19-7-3-2-4-8-19/h2-9,11,13-14,16-17H,10,12,15H2,1H3,(H,29,35)(H,31,34)
• InChIKey: PUVYPSOSMFELIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.43778
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7834632
• LogD (pH = 7.4): 3.1046178
• Log P: 3.1100001
• 摩尔折射率: 139.2484 cm^3
• 极化性: 54.74253 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: 3.51
• LOG S: -7.31
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8