N-methyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 660304
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N(Cc2noc3c2CCCC3)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1noc2c1CCCC2)C)C
• InChI: InChI=1S/C17H23N3O3/c1-11(2)8-12-9-16(23-18-12)17(21)20(3)10-14-13-6-4-5-7-15(13)22-19-14/h9,11H,4-8,10H2,1-3H3
• InChIKey: AFUHTTWKYOBRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.506115
• LogD (pH = 7.4): 2.5061169
• Log P: 2.5061169
• 摩尔折射率: 87.6634 cm^3
• 极化性: 32.23632 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.62
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5