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

• ChemBase编号: 668522
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(n(c2c(C(=O)NC(c3nc(sc3)C)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C25H27N5O3S/c1-6-30-23-20(25(32)26-14(2)22-13-34-16(4)28-22)11-18(27-15(3)31)12-21(23)29-24(30)17-8-7-9-19(10-17)33-5/h7-14H,6H2,1-5H3,(H,26,32)(H,27,31)
• InChIKey: FXZULCSSKMLLNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.540946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1549761
• LogD (pH = 7.4): 3.1754134
• Log P: 3.1756804
• 摩尔折射率: 143.2501 cm^3
• 极化性: 51.555122 Å^3
• 极化表面积: 98.14 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: 4.26
• LOG S: -7.15
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5