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

• ChemBase编号: 324391
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(C2CC2)ocn1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)CC
• Canonical SMILES: CCN(C(=O)c1ncoc1C1CC1)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H22N4O3/c1-3-23(19(24)17-18(12-4-5-12)26-11-20-17)9-8-16-21-14-7-6-13(25-2)10-15(14)22-16/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,21,22)
• InChIKey: OFXAFVIAWYQLJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2855576
• LogD (pH = 7.4): 1.731525
• Log P: 1.7423577
• 摩尔折射率: 96.3716 cm^3
• 极化性: 37.66461 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7