1-benzyl-2-methyl-5-(2-methylpropanamido)-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 376310
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1(c2c(C(=O)NCC3CCOCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)NCC1CCOCC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H32N4O3/c1-17(2)25(31)29-21-13-22(26(32)27-15-19-9-11-33-12-10-19)24-23(14-21)28-18(3)30(24)16-20-7-5-4-6-8-20/h4-8,13-14,17,19H,9-12,15-16H2,1-3H3,(H,27,32)(H,29,31)
• InChIKey: KEDLVZOVOUGSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-(oxan-4-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-(oxan-4-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-2-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0858078
• LogD (pH = 7.4): 3.3043206
• Log P: 3.3080535
• 摩尔折射率: 130.2515 cm^3
• 极化性: 50.175144 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.59
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6