1-benzyl-N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 352464
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: n1(c2c(C(=O)N(Cc3onc(c3)C)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1onc(c1)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C26H29N5O3/c1-16(2)25(32)28-20-12-22(26(33)30(5)15-21-11-17(3)29-34-21)24-23(13-20)27-18(4)31(24)14-19-9-7-6-8-10-19/h6-13,16H,14-15H2,1-5H3,(H,28,32)
• InChIKey: CPXKFDYRORZMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N,2-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0364203
• LogD (pH = 7.4): 3.2467804
• Log P: 3.2503326
• 摩尔折射率: 132.3783 cm^3
• 极化性: 50.17913 Å^3
• 极化表面积: 93.26 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: 1
• Log P: 3.33
• LOG S: -7.81
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6