2-(3,4-dichlorophenyl)-4-(6-methylpyrimidin-4-yl)morpholine

• ChemBase编号: 857171
• 分子式: C15H15Cl2N3O
• 平均质量: 324.2051
• 单一同位素质量: 323.05921748
• SMILES: N1(c2cc(ncn2)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1ncnc(c1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O/c1-10-6-15(19-9-18-10)20-4-5-21-14(8-20)11-2-3-12(16)13(17)7-11/h2-3,6-7,9,14H,4-5,8H2,1H3
• InChIKey: WYCYVANHNHBOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(6-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(6-methylpyrimidin-4-yl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(6-methylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1082616
• LogD (pH = 7.4): 3.6433585
• Log P: 3.6574361
• 摩尔折射率: 85.0228 cm^3
• 极化性: 32.160145 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.23
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2