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

• ChemBase编号: 479191
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: c12c(scc2)CCN(C1)Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCc2c(C1)ccs2)O)CC
• InChI: InChI=1S/C22H32N2O3S/c1-4-23(5-2)15-19(25)16-27-20-7-6-17(12-21(20)26-3)13-24-10-8-22-18(14-24)9-11-28-22/h6-7,9,11-12,19,25H,4-5,8,10,13-16H2,1-3H3
• InChIKey: KUOGNHRPSTVBFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9065299
• LogD (pH = 7.4): 1.1810973
• Log P: 3.3784685
• 摩尔折射率: 115.9284 cm^3
• 极化性: 44.879795 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: 3.67
• LOG S: -2.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6