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

• ChemBase编号: 669072
• 分子式: C27H25FN4O3
• 平均质量: 472.5108032
• 单一同位素质量: 472.1910689
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCc2c(C1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H25FN4O3/c1-35-16-25(33)30-22-12-23(27(34)31-11-10-19-4-2-3-5-20(19)15-31)26-24(13-22)29-17-32(26)14-18-6-8-21(28)9-7-18/h2-9,12-13,17H,10-11,14-16H2,1H3,(H,30,33)
• InChIKey: DHEURDINRUSQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-[7-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.374149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.414107
• LogD (pH = 7.4): 3.475436
• Log P: 3.476298
• 摩尔折射率: 132.8046 cm^3
• 极化性: 50.287586 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: 4.05
• LOG S: -6.23
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5