2-(4-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine

• ChemBase编号: 440972
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)c(c(ncn1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H18ClN3O/c1-11-12(2)18-10-19-16(11)20-7-8-21-15(9-20)13-3-5-14(17)6-4-13/h3-6,10,15H,7-9H2,1-2H3
• InChIKey: CHIYXVIYNJKERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine
• 别名: 2-(4-chlorophenyl)-4-(5,6-dimethylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1209683
• LogD (pH = 7.4): 3.5569274
• Log P: 3.5668128
• 摩尔折射率: 85.2592 cm^3
• 极化性: 31.989313 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: 3.11
• LOG S: -4.07
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2