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

• ChemBase编号: 855809
• 分子式: C25H36N2O3S
• 平均质量: 444.62994
• 单一同位素质量: 444.24466402
• SMILES: c12c(scc2)CCN(C1)Cc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H36N2O3S/c1-29-23-8-7-20(16-27-13-9-25-21(17-27)10-14-31-25)15-24(23)30-19-22(28)18-26-11-5-3-2-4-6-12-26/h7-8,10,14-15,22,28H,2-6,9,11-13,16-19H2,1H3
• InChIKey: BAOGVFBCVGCISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90667474
• LogD (pH = 7.4): 2.0857267
• Log P: 4.404356
• 摩尔折射率: 127.7752 cm^3
• 极化性: 49.676052 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: 4.93
• LOG S: -3.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7