1-[4-({[(2,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 386790
• 分子式: C22H28F2N2O4
• 平均质量: 422.4655264
• 单一同位素质量: 422.20171383
• SMILES: c1(c(ccc(c1)F)CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)F
• Canonical SMILES: COc1cc(CNCc2ccc(cc2F)F)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H28F2N2O4/c1-28-22-10-16(12-25-13-17-3-4-18(23)11-20(17)24)2-5-21(22)30-15-19(27)14-26-6-8-29-9-7-26/h2-5,10-11,19,25,27H,6-9,12-15H2,1H3
• InChIKey: JTMNIXJMAGCICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(2,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(2,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[(2,4-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.07862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0972198
• LogD (pH = 7.4): 1.6418633
• Log P: 2.3959382
• 摩尔折射率: 110.3339 cm^3
• 极化性: 42.691315 Å^3
• 极化表面积: 63.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.52
• 极化表面积: 63.19 Å^2