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

• ChemBase编号: 342598
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C26H31FN4O4/c1-3-10-30(15-21-5-4-11-35-21)26(33)22-12-20(29-24(32)16-34-2)13-23-25(22)31(17-28-23)14-18-6-8-19(27)9-7-18/h6-9,12-13,17,21H,3-5,10-11,14-16H2,1-2H3,(H,29,32)
• InChIKey: QQXBGAFGUXQZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9473565
• LogD (pH = 7.4): 3.008989
• Log P: 3.0098557
• 摩尔折射率: 132.4097 cm^3
• 极化性: 50.6195 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: 3.51
• LOG S: -4.83
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7