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

• ChemBase编号: 361006
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(noc2c1CCCC2)C(=O)N(Cc1nc(no1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc2c1CCCC2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-20(9-13-17-15(10(2)3)19-23-13)16(21)14-11-7-5-6-8-12(11)22-18-14/h10H,4-9H2,1-3H3
• InChIKey: NAIASPJROMVWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-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): 2.931791
• LogD (pH = 7.4): 2.931791
• Log P: 2.931791
• 摩尔折射率: 86.6436 cm^3
• 极化性: 31.406704 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: 1.48
• LOG S: -2.75
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3