N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(diphenylmethyl)-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 313956
• 分子式: C28H26N4O2
• 平均质量: 450.53164
• 单一同位素质量: 450.20557609
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H26N4O2/c1-18-14-22-23(15-19(18)2)30-26(29-22)17-32(3)28(33)25-16-24(31-34-25)27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,27H,17H2,1-3H3,(H,29,30)
• InChIKey: OCKYTBYCKWUKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(diphenylmethyl)-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(diphenylmethyl)-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-3-(diphenylmethyl)-N-methyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.949128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.933343
• LogD (pH = 7.4): 5.301153
• Log P: 5.309026
• 摩尔折射率: 133.1647 cm^3
• 极化性: 51.229298 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -7.47
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6