2-(4-chlorophenyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]morpholine

• ChemBase编号: 640137
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c1-22-16-7-8-20-15(18(16)23-2)11-21-9-10-24-17(12-21)13-3-5-14(19)6-4-13/h3-8,17H,9-12H2,1-2H3
• InChIKey: MJILRGFKLWJKQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3091786
• LogD (pH = 7.4): 2.6267357
• Log P: 2.632884
• 摩尔折射率: 93.0101 cm^3
• 极化性: 36.622623 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.13
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5