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

• ChemBase编号: 405925
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F)CC1CC1
• InChI: InChI=1S/C25H29FN4O3/c1-3-10-29(13-17-4-5-17)25(32)21-11-20(28-23(31)15-33-2)12-22-24(21)30(16-27-22)14-18-6-8-19(26)9-7-18/h6-9,11-12,16-17H,3-5,10,13-15H2,1-2H3,(H,28,31)
• InChIKey: YBNKQHSCAONHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3742485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3091097
• LogD (pH = 7.4): 3.3709738
• Log P: 3.371844
• 摩尔折射率: 126.097 cm^3
• 极化性: 48.072083 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7