2-methoxy-N-[1-(2-phenylethyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 451533
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C26H26N4O3S/c1-33-16-24(31)28-20-13-21(26(32)29-11-8-23-19(15-29)9-12-34-23)25-22(14-20)27-17-30(25)10-7-18-5-3-2-4-6-18/h2-6,9,12-14,17H,7-8,10-11,15-16H2,1H3,(H,28,31)
• InChIKey: KRJHYDBFLILACU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(2-phenylethyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-(2-phenylethyl)-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl]acetamide
• 别名: N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-(2-phenylethyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.374179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4682148
• LogD (pH = 7.4): 3.5342047
• Log P: 3.5351386
• 摩尔折射率: 134.3435 cm^3
• 极化性: 51.051373 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.85
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6