[2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)ethyl]dimethylamine

• ChemBase编号: 691528
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O3/c1-24(2)11-13-28-22-18(5-4-6-20(22)26-3)15-25-12-14-27-21(16-25)17-7-9-19(23)10-8-17/h4-10,21H,11-16H2,1-3H3
• InChIKey: IXIXIZCLWDTXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)ethyl]dimethylamine
• 别名: 2-(2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-6-methoxyphenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58803195
• LogD (pH = 7.4): 1.9784431
• Log P: 3.3263862
• 摩尔折射率: 109.1199 cm^3
• 极化性: 42.35032 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.43
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8