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

• ChemBase编号: 327448
• 分子式: C22H29ClN2O3
• 平均质量: 404.93026
• 单一同位素质量: 404.18667048
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CNCc1c(Cl)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN2O3/c1-27-21-9-8-17(13-24-14-18-6-2-3-7-20(18)23)12-22(21)28-16-19(26)15-25-10-4-5-11-25/h2-3,6-9,12,19,24,26H,4-5,10-11,13-16H2,1H3
• InChIKey: VHPCEYCVORTWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3261788
• LogD (pH = 7.4): 1.0680184
• Log P: 3.338877
• 摩尔折射率: 113.1724 cm^3
• 极化性: 44.49357 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: 2.96
• LOG S: -3.13
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9