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

• ChemBase编号: 420950
• 分子式: C17H18Cl2N2O2
• 平均质量: 353.24302
• 单一同位素质量: 352.07453319
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N2O2/c1-22-14-4-5-20-13(9-14)10-21-6-7-23-17(11-21)12-2-3-15(18)16(19)8-12/h2-5,8-9,17H,6-7,10-11H2,1H3
• InChIKey: PQCQDPZCWWNWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(4-methoxypyridin-2-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(4-methoxypyridin-2-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(4-methoxypyridin-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): 3.036253
• LogD (pH = 7.4): 3.3874342
• Log P: 3.3946
• 摩尔折射率: 91.3517 cm^3
• 极化性: 36.011887 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: 3.02
• LOG S: -3.35
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4