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

• ChemBase编号: 342471
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C20H22N6O2/c1-3-24(11-12-25-10-6-9-21-25)20(27)18-13-16(28-23-18)14-26-15(2)22-17-7-4-5-8-19(17)26/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: PZNZAFFARAYYPO-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-[2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(pyrazol-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2360722
• LogD (pH = 7.4): 1.8642412
• Log P: 1.885496
• 摩尔折射率: 116.4788 cm^3
• 极化性: 40.357513 Å^3
• 极化表面积: 81.98 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.68
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 6