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

• ChemBase编号: 824953
• 分子式: C24H29FN4O4
• 平均质量: 456.5098632
• 单一同位素质量: 456.21728365
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCCCOC(C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCCOC(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O4/c1-16(2)33-10-4-9-26-24(31)20-11-19(28-22(30)14-32-3)12-21-23(20)29(15-27-21)13-17-5-7-18(25)8-6-17/h5-8,11-12,15-16H,4,9-10,13-14H2,1-3H3,(H,26,31)(H,28,30)
• InChIKey: HXNCDYFUUAJZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.209226
• LogD (pH = 7.4): 2.273717
• Log P: 2.2746274
• 摩尔折射率: 125.062 cm^3
• 极化性: 47.66783 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -6.23
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9