1-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 672266
• 分子式: C22H30N2O3S
• 平均质量: 402.5502
• 单一同位素质量: 402.19771383
• SMILES: c12c(scc2)CCN(C1)Cc1cc(OCC(CN2CCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C22H30N2O3S/c1-26-20-5-4-17(13-24-10-6-22-18(14-24)7-11-28-22)12-21(20)27-16-19(25)15-23-8-2-3-9-23/h4-5,7,11-12,19,25H,2-3,6,8-10,13-16H2,1H3
• InChIKey: NOSDYEUDXRAJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-[5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-2-methoxyphenoxy]-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): -1.9963152
• LogD (pH = 7.4): 1.2876986
• Log P: 3.07065
• 摩尔折射率: 113.9722 cm^3
• 极化性: 44.15233 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.95
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8