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

• ChemBase编号: 712157
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C(C)C)noc2c1CCCC2
• Canonical SMILES: CC(N(C(=O)c1noc2c1CCCC2)Cc1noc(n1)C)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)19(8-13-16-10(3)21-17-13)15(20)14-11-6-4-5-7-12(11)22-18-14/h9H,4-8H2,1-3H3
• InChIKey: NFDJPOUCQFVEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-isopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-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): 2.1566541
• LogD (pH = 7.4): 2.1566541
• Log P: 2.1566541
• 摩尔折射率: 81.861 cm^3
• 极化性: 29.582056 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.04
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3