1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 505488
• 分子式: C17H16Cl2N2O3
• 平均质量: 367.22654
• 单一同位素质量: 366.05379774
• SMILES: N1(C(=O)COc2cnccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)COc1cccnc1
• InChI: InChI=1S/C17H16Cl2N2O3/c18-14-4-3-12(8-15(14)19)16-10-21(6-7-23-16)17(22)11-24-13-2-1-5-20-9-13/h1-5,8-9,16H,6-7,10-11H2
• InChIKey: HAUPDQICNPLZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 2-(3,4-dichlorophenyl)-4-[(pyridin-3-yloxy)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 16.535666
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4244642
• LogD (pH = 7.4): 2.4892156
• Log P: 2.490124
• 摩尔折射率: 91.0314 cm^3
• 极化性: 35.755104 Å^3
• 极化表面积: 51.66 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: 3.09
• LOG S: -4.52
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4