2-(3,4-dichlorophenyl)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine

• ChemBase编号: 758026
• 分子式: C17H19Cl2N3O
• 平均质量: 352.25826
• 单一同位素质量: 351.0905176
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O/c1-2-17-20-8-12(9-21-17)10-22-5-6-23-16(11-22)13-3-4-14(18)15(19)7-13/h3-4,7-9,16H,2,5-6,10-11H2,1H3
• InChIKey: OQFFDKAOFKSORO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(2-ethylpyrimidin-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): 3.4848979
• LogD (pH = 7.4): 3.7532482
• Log P: 3.7580097
• 摩尔折射率: 93.4832 cm^3
• 极化性: 36.20613 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: 2.5
• LOG S: -2.9
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4