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

• ChemBase编号: 659305
• 分子式: C19H22Cl2N2O2
• 平均质量: 381.29618
• 单一同位素质量: 380.10583331
• SMILES: c1(c(ncc(c1OC)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H22Cl2N2O2/c1-12-9-22-17(13(2)19(12)24-3)10-23-6-7-25-18(11-23)14-4-5-15(20)16(21)8-14/h4-5,8-9,18H,6-7,10-11H2,1-3H3
• InChIKey: KWCHQIGBJVFXRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4378283
• LogD (pH = 7.4): 4.3608084
• Log P: 4.4214425
• 摩尔折射率: 101.4341 cm^3
• 极化性: 39.53659 Å^3
• 极化表面积: 34.59 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: 3.94
• LOG S: -4.34
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4