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

• ChemBase编号: 442884
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: c1(c(ccc(c1)OC)CNCc1c(ccc(c1)F)C)OCC(CN1CCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C23H31FN2O3/c1-17-5-7-20(24)11-19(17)14-25-13-18-6-8-22(28-2)12-23(18)29-16-21(27)15-26-9-3-4-10-26/h5-8,11-12,21,25,27H,3-4,9-10,13-16H2,1-2H3
• InChIKey: DYSDVLNPYZPNPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.398262
• LogD (pH = 7.4): 0.9625368
• Log P: 3.3909557
• 摩尔折射率: 113.6252 cm^3
• 极化性: 44.04253 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -2.97
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9