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

• ChemBase编号: 824590
• 分子式: C23H25FN4O4
• 平均质量: 440.4674032
• 单一同位素质量: 440.18598352
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NC1CCOCC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O4/c1-31-13-21(29)26-18-10-19(23(30)27-17-6-8-32-9-7-17)22-20(11-18)25-14-28(22)12-15-2-4-16(24)5-3-15/h2-5,10-11,14,17H,6-9,12-13H2,1H3,(H,26,29)(H,27,30)
• InChIKey: VERILOVISPONQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.384461
• LogD (pH = 7.4): 1.4485421
• Log P: 1.4494464
• 摩尔折射率: 118.4612 cm^3
• 极化性: 45.1125 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.2
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6