1-[2-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 689011
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCc2c(ccc(c2)F)C)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C23H31FN2O4/c1-17-6-7-20(24)12-19(17)14-25-13-18-4-3-5-22(28-2)23(18)30-16-21(27)15-26-8-10-29-11-9-26/h3-7,12,21,25,27H,8-11,13-16H2,1-2H3
• InChIKey: ZMSJSZMHKWNDPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(5-fluoro-2-methylphenyl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(5-fluoro-2-methylbenzyl)amino]methyl}-6-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8876065
• LogD (pH = 7.4): 1.8292903
• Log P: 2.7666576
• 摩尔折射率: 115.1587 cm^3
• 极化性: 44.747627 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -1.32
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9