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

• ChemBase编号: 525840
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: c12c(scc2)CCN(C1)Cc1c(OCC(CN(C)C)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1)ccs2)OCC(CN(C)C)O
• InChI: InChI=1S/C20H28N2O3S/c1-21(2)13-17(23)14-25-19-5-4-18(24-3)10-16(19)12-22-8-6-20-15(11-22)7-9-26-20/h4-5,7,9-10,17,23H,6,8,11-14H2,1-3H3
• InChIKey: ZGCBCXLLSWVTSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-methoxy-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-methoxy-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylmethyl)-4-methoxyphenoxy]-3-(dimethylamino)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.110747
• LogD (pH = 7.4): 1.114298
• Log P: 2.6648526
• 摩尔折射率: 106.4312 cm^3
• 极化性: 41.19588 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: 2.38
• LOG S: -2.97
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8