2-methoxy-N-[1-(2-phenylethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 390200
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCCC1c1nccs1)CCc1ccccc1
• InChI: InChI=1S/C26H27N5O3S/c1-34-16-23(32)29-19-14-20(26(33)31-11-5-8-22(31)25-27-10-13-35-25)24-21(15-19)28-17-30(24)12-9-18-6-3-2-4-7-18/h2-4,6-7,10,13-15,17,22H,5,8-9,11-12,16H2,1H3,(H,29,32)
• InChIKey: IECFWANZOYRULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(2-phenylethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-(2-phenylethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl]acetamide
• 别名: 2-methoxy-N-(1-(2-phenylethyl)-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.374072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8656344
• LogD (pH = 7.4): 2.9311557
• Log P: 2.9320817
• 摩尔折射率: 135.8553 cm^3
• 极化性: 52.027233 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 2.92
• LOG S: -5.93
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7