3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 655027
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H19N3OS/c1-10(2)15-18-11(3)14(21-15)16(20)19-8-13(9-19)12-5-4-6-17-7-12/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: RTWUDLFNNYTYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyridine
• 别名: 3-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7596401
• LogD (pH = 7.4): 1.8431126
• Log P: 1.8443173
• 摩尔折射率: 83.4068 cm^3
• 极化性: 31.656292 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3