N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 432906
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N(Cc2nc(no2)CC)C(C)C)noc2c1CCCC2
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1noc2c1CCCC2)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-13-17-14(23-18-13)9-20(10(2)3)16(21)15-11-7-5-6-8-12(11)22-19-15/h10H,4-9H2,1-3H3
• InChIKey: AYSLTGVNVDFJCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.805624
• LogD (pH = 7.4): 2.805624
• Log P: 2.805624
• 摩尔折射率: 86.4879 cm^3
• 极化性: 31.406929 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: 1.39
• LOG S: -2.54
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3