1-(2-methoxy-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 654126
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: c1(cscc1)CN(Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN(Cc1cscc1)C
• InChI: InChI=1S/C21H30N2O3S/c1-22(13-18-7-10-27-16-18)12-17-5-6-20(25-2)21(11-17)26-15-19(24)14-23-8-3-4-9-23/h5-7,10-11,16,19,24H,3-4,8-9,12-15H2,1-2H3
• InChIKey: WIWKVNRJQDFQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.673494
• LogD (pH = 7.4): 0.7506375
• Log P: 2.898322
• 摩尔折射率: 110.7681 cm^3
• 极化性: 43.118927 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.65
• LOG S: -4.16
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10