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

• ChemBase编号: 400589
• 分子式: C23H23FN6O3
• 平均质量: 450.4655232
• 单一同位素质量: 450.18156685
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1n(ccn1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1nccn1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN6O3/c1-29-8-7-25-20(29)11-26-23(32)18-9-17(28-21(31)13-33-2)10-19-22(18)30(14-27-19)12-15-3-5-16(24)6-4-15/h3-10,14H,11-13H2,1-2H3,(H,26,32)(H,28,31)
• InChIKey: LBXIXQMWHWFTOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3715725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7746926
• LogD (pH = 7.4): 1.3723096
• Log P: 1.3911059
• 摩尔折射率: 121.7768 cm^3
• 极化性: 45.949383 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.88
• LOG S: -5.9
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7