4-(4-chlorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)butanamide

• ChemBase编号: 417646
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCc1csc2=NCCCn12)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3OS/c19-15-7-5-14(6-8-15)3-1-4-17(23)20-11-9-16-13-24-18-21-10-2-12-22(16)18/h5-8,13H,1-4,9-12H2,(H,20,23)
• InChIKey: NQBQSXVYQMJSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)butanamide
• 别名: 4-(4-chlorophenyl)-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.095986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3371592
• LogD (pH = 7.4): 2.5883217
• Log P: 2.7045336
• 摩尔折射率: 102.1346 cm^3
• 极化性: 38.752495 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.26
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7