N-ethyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 592477
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-4-25(12-15-10-21-24(3)11-15)20(27)18-9-16(28-23-18)13-26-14(2)22-17-7-5-6-8-19(17)26/h5-11H,4,12-13H2,1-3H3
• InChIKey: AVGKBWXYNCQPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1588767
• LogD (pH = 7.4): 1.7869941
• Log P: 1.8082483
• 摩尔折射率: 117.0024 cm^3
• 极化性: 40.27452 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.82
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5