N-{1-[(4-fluorophenyl)methyl]-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 861243
• 分子式: C25H23FN4O3S
• 平均质量: 478.5385232
• 单一同位素质量: 478.14748984
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)ccs2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H23FN4O3S/c1-33-14-23(31)28-19-10-20(25(32)29-8-6-22-17(13-29)7-9-34-22)24-21(11-19)27-15-30(24)12-16-2-4-18(26)5-3-16/h2-5,7,9-11,15H,6,8,12-14H2,1H3,(H,28,31)
• InChIKey: MSBJGIHMYOMFPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.326994
• LogD (pH = 7.4): 3.3883176
• Log P: 3.3891795
• 摩尔折射率: 129.8049 cm^3
• 极化性: 48.969986 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -6.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5