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

• ChemBase编号: 507924
• 分子式: C24H27FN4O4
• 平均质量: 454.4939832
• 单一同位素质量: 454.20163358
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCC1CCOCC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCC1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O4/c1-32-14-22(30)28-19-10-20(24(31)26-12-16-6-8-33-9-7-16)23-21(11-19)27-15-29(23)13-17-2-4-18(25)5-3-17/h2-5,10-11,15-16H,6-9,12-14H2,1H3,(H,26,31)(H,28,30)
• InChIKey: SURZVEAPRLAQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8446665
• LogD (pH = 7.4): 1.9091369
• Log P: 1.9100472
• 摩尔折射率: 123.2792 cm^3
• 极化性: 46.947475 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.52
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7