1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 394866
• 分子式: C26H30FN5O4
• 平均质量: 495.5459032
• 单一同位素质量: 495.22818269
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(C(C)C)CC1CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H30FN5O4/c1-16(2)32(13-19-8-9-23(33)29-19)26(35)21-10-20(30-24(34)14-36-3)11-22-25(21)31(15-28-22)12-17-4-6-18(27)7-5-17/h4-7,10-11,15-16,19H,8-9,12-14H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: DZOVFMHGZPPZJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.362362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7316922
• LogD (pH = 7.4): 1.793089
• Log P: 1.7939522
• 摩尔折射率: 134.0089 cm^3
• 极化性: 51.15337 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -4.39
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7