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

• ChemBase编号: 686804
• 分子式: C27H31FN4O4
• 平均质量: 494.5578432
• 单一同位素质量: 494.23293371
• SMILES: c1(C(=O)N(CC2CC2)CC2OCCC2)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC1CCCO1)CC1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C27H31FN4O4/c1-35-16-25(33)30-21-11-23(27(34)31(13-18-4-5-18)15-22-3-2-10-36-22)26-24(12-21)29-17-32(26)14-19-6-8-20(28)9-7-19/h6-9,11-12,17-18,22H,2-5,10,13-16H2,1H3,(H,30,33)
• InChIKey: OXOCXRGUFQTFQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8486323
• LogD (pH = 7.4): 2.9102366
• Log P: 2.9111028
• 摩尔折射率: 135.0791 cm^3
• 极化性: 51.73475 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.45
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9