{2-[4-(3-chloro-4-fluorobenzoyl)morpholin-2-yl]ethyl}dimethylamine

• ChemBase编号: 661088
• 分子式: C15H20ClFN2O2
• 平均质量: 314.7829032
• 单一同位素质量: 314.11973379
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C15H20ClFN2O2/c1-18(2)6-5-12-10-19(7-8-21-12)15(20)11-3-4-14(17)13(16)9-11/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: IHZUFOFYBLGXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(3-chloro-4-fluorobenzoyl)morpholin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[4-(3-chloro-4-fluorobenzoyl)morpholin-2-yl]ethyl}dimethylamine
• 别名: 2-[4-(3-chloro-4-fluorobenzoyl)-2-morpholinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3239355
• LogD (pH = 7.4): 0.20312445
• Log P: 1.9378557
• 摩尔折射率: 81.5802 cm^3
• 极化性: 31.005013 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3