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

• ChemBase编号: 493876
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H33N3O2S/c1-15(2)19-22-16(3)17(26-19)18(24)21-14-20(8-6-4-5-7-9-20)23-10-12-25-13-11-23/h15H,4-14H2,1-3H3,(H,21,24)
• InChIKey: CNVPFZQYXDONLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.847436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8443897
• LogD (pH = 7.4): 3.1730032
• Log P: 3.3045034
• 摩尔折射率: 105.8576 cm^3
• 极化性: 41.02685 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5