N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 706174
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc2oc(nc2cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)oc(n2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H22N4O3/c1-5-22(10-16-20-17(25-21-16)8-11(2)3)18(23)13-6-7-14-15(9-13)24-12(4)19-14/h6-7,9,11H,5,8,10H2,1-4H3
• InChIKey: CACKSQITNNSAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-benzoxazole-6-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8641822
• LogD (pH = 7.4): 2.8641882
• Log P: 2.8641882
• 摩尔折射率: 93.7408 cm^3
• 极化性: 35.951324 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6