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

• ChemBase编号: 373359
• 分子式: C18H20Cl2N2O3
• 平均质量: 383.269
• 单一同位素质量: 382.08509787
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H20Cl2N2O3/c1-23-16-5-6-21-15(18(16)24-2)10-22-7-8-25-17(11-22)12-3-4-13(19)14(20)9-12/h3-6,9,17H,7-8,10-11H2,1-2H3
• InChIKey: YTGGHAFIRLORKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-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): 2.9878182
• LogD (pH = 7.4): 3.2326307
• Log P: 3.2369287
• 摩尔折射率: 97.8149 cm^3
• 极化性: 38.55397 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: 3.28
• LOG S: -3.79
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5