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

• ChemBase编号: 507119
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)cc(no1)CC(C)C
• Canonical SMILES: CCN(C(=O)c1onc(c1)CC(C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C15H22N4O3/c1-5-13-16-17-14(21-13)9-19(6-2)15(20)12-8-11(18-22-12)7-10(3)4/h8,10H,5-7,9H2,1-4H3
• InChIKey: XUBGTWPBWHDAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0787656
• LogD (pH = 7.4): 1.0787663
• Log P: 1.0787663
• 摩尔折射率: 83.2987 cm^3
• 极化性: 30.36264 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.05
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7