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

• ChemBase编号: 330695
• 分子式: C23H24N6O2S
• 平均质量: 448.54066
• 单一同位素质量: 448.16814504
• SMILES: n1c(scc1C)C(NC(=O)c1cc2ncn(c2c(NC(=O)C)c1)CCc1ncccc1)C
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC(c1scc(n1)C)C
• InChI: InChI=1S/C23H24N6O2S/c1-14-12-32-23(26-14)15(2)27-22(31)17-10-19-21(20(11-17)28-16(3)30)29(13-25-19)9-7-18-6-4-5-8-24-18/h4-6,8,10-13,15H,7,9H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: ZPDQROFORZRKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4507928
• LogD (pH = 7.4): 1.7716814
• Log P: 1.7770588
• 摩尔折射率: 123.5696 cm^3
• 极化性: 47.399372 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -6.16
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7