N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 676732
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N(C(c1nocc1)C)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C)C(c1nocc1)C
• InChI: InChI=1S/C21H20N4O2/c1-14(18-11-12-27-23-18)24(3)21(26)16-9-10-20-19(13-16)22-15(2)25(20)17-7-5-4-6-8-17/h4-14H,1-3H3
• InChIKey: URGFGENHOOWJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1-phenyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,2-dimethyl-1-phenyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1859055
• LogD (pH = 7.4): 3.2997675
• Log P: 3.3014503
• 摩尔折射率: 113.3009 cm^3
• 极化性: 40.619484 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4