3-(2-methylpropyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 433742
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCC1(CCCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C20H33N3O3/c1-16(2)13-17-14-18(26-22-17)19(24)21-15-20(7-5-3-4-6-8-20)23-9-11-25-12-10-23/h14,16H,3-13,15H2,1-2H3,(H,21,24)
• InChIKey: VBYYUKVMQBMFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[1-(4-morpholinyl)cycloheptyl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.442922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3100715
• LogD (pH = 7.4): 2.704273
• Log P: 2.8633544
• 摩尔折射率: 102.319 cm^3
• 极化性: 39.313705 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6