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

• ChemBase编号: 313530
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-15(2)17-13-16(21-25-17)18(23)20-14-19(7-5-3-4-6-8-19)22-9-11-24-12-10-22/h13,15H,3-12,14H2,1-2H3,(H,20,23)
• InChIKey: SSFUGNHEYNMVCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1578954
• LogD (pH = 7.4): 2.643158
• Log P: 2.8527665
• 摩尔折射率: 97.8468 cm^3
• 极化性: 37.478874 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5