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

• ChemBase编号: 753478
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: n1(c(nc2c1c(C(=O)N(C(c1nc(cs1)C)C)C)cc(c2)NC(=O)C)c1ncccc1)CCOC
• Canonical SMILES: COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(C(c1scc(n1)C)C)C)c1ccccn1
• InChI: InChI=1S/C25H28N6O3S/c1-15-14-35-24(27-15)16(2)30(4)25(33)19-12-18(28-17(3)32)13-21-22(19)31(10-11-34-5)23(29-21)20-8-6-7-9-26-20/h6-9,12-14,16H,10-11H2,1-5H3,(H,28,32)
• InChIKey: KVZUCRQFXZLDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-(2-methoxyethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-(2-methoxyethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-(2-methoxyethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-pyridinyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.321258
• LogD (pH = 7.4): 2.32142
• Log P: 2.3214223
• 摩尔折射率: 145.4496 cm^3
• 极化性: 52.532166 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.7
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7