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

• ChemBase编号: 359955
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: n1c(sc(c1Cl)CN1CC(Oc2c(C)cccc2)C1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CC(C1)Oc1ccccc1C)N1CCCC1
• InChI: InChI=1S/C18H22ClN3OS/c1-13-6-2-3-7-15(13)23-14-10-21(11-14)12-16-17(19)20-18(24-16)22-8-4-5-9-22/h2-3,6-7,14H,4-5,8-12H2,1H3
• InChIKey: RTTAFSGWDWWUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• IUPAC传统名: 4-chloro-5-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)-1,3-thiazole
• 别名: 4-chloro-5-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}-2-(1-pyrrolidinyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.441768
• LogD (pH = 7.4): 4.7676644
• Log P: 4.773901
• 摩尔折射率: 100.1968 cm^3
• 极化性: 38.033005 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: 2.69
• LOG S: -3.14
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5