1-[(4-fluorophenyl)methyl]-N-(1H-indol-2-ylmethyl)-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 332777
• 分子式: C27H24FN5O3
• 平均质量: 485.5095632
• 单一同位素质量: 485.18631787
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1[nH]c2c(c1)cccc2
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1cc2c([nH]1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H24FN5O3/c1-36-15-25(34)32-20-11-22(27(35)29-13-21-10-18-4-2-3-5-23(18)31-21)26-24(12-20)30-16-33(26)14-17-6-8-19(28)9-7-17/h2-12,16,31H,13-15H2,1H3,(H,29,35)(H,32,34)
• InChIKey: FMZNULBNUUDBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-(1H-indol-2-ylmethyl)-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-(1H-indol-2-ylmethyl)-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-(1H-indol-2-ylmethyl)-5-[(methoxyacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3723345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1667695
• LogD (pH = 7.4): 3.2305963
• Log P: 3.2314966
• 摩尔折射率: 135.5623 cm^3
• 极化性: 52.531574 Å^3
• 极化表面积: 101.04 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: 5
• 质子供体: 3
• Log P: 4.02
• LOG S: -7.2
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7