2-(3,4-dichlorophenyl)-4-(2-ethylpyrimidine-5-carbonyl)morpholine

• ChemBase编号: 638499
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: N1(C(=O)c2cnc(nc2)CC)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c1-2-16-20-8-12(9-21-16)17(23)22-5-6-24-15(10-22)11-3-4-13(18)14(19)7-11/h3-4,7-9,15H,2,5-6,10H2,1H3
• InChIKey: SKHYXTCZYVNJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(2-ethylpyrimidine-5-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(2-ethylpyrimidine-5-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(2-ethylpyrimidin-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.074863
• LogD (pH = 7.4): 3.0748749
• Log P: 3.074875
• 摩尔折射率: 93.8123 cm^3
• 极化性: 35.73837 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.42
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3