N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 818988
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(c2c(no1)cccc2)C(=O)N(Cc1nc(on1)C1CC1)CC
• Canonical SMILES: CCN(C(=O)c1onc2c1cccc2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H16N4O3/c1-2-20(9-13-17-15(23-19-13)10-7-8-10)16(21)14-11-5-3-4-6-12(11)18-22-14/h3-6,10H,2,7-9H2,1H3
• InChIKey: LLGMNAUVBJINDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,1-benzoxazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2385085
• LogD (pH = 7.4): 2.2385085
• Log P: 2.2385085
• 摩尔折射率: 83.6554 cm^3
• 极化性: 31.655231 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.74
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5