5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole

• ChemBase编号: 541645
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(ncc(s1)CN1C(CC1)c1cc(OC)ccc1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H23N3OS/c1-22-15-6-4-5-14(11-15)17-7-10-21(17)13-16-12-19-18(23-16)20-8-2-3-9-20/h4-6,11-12,17H,2-3,7-10,13H2,1H3
• InChIKey: VJHAVEHWQOIWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-pyrrolidin-1-yl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6501931
• LogD (pH = 7.4): 3.1784265
• Log P: 3.4189699
• 摩尔折射率: 94.6785 cm^3
• 极化性: 36.14133 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.76
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5