2-(3,4-dichlorophenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}morpholine

• ChemBase编号: 637707
• 分子式: C16H17Cl2N3OS
• 平均质量: 370.29668
• 单一同位素质量: 369.04693854
• SMILES: c1(ncc(CN2CC(c3cc(c(cc3)Cl)Cl)OCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3OS/c1-23-16-19-7-11(8-20-16)9-21-4-5-22-15(10-21)12-2-3-13(17)14(18)6-12/h2-3,6-8,15H,4-5,9-10H2,1H3
• InChIKey: HWNYMLFWANQMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-{[2-(methylthio)pyrimidin-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9227743
• LogD (pH = 7.4): 4.069729
• Log P: 4.0719643
• 摩尔折射率: 96.9368 cm^3
• 极化性: 37.525444 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.48
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4