2-(2,5-dimethylphenoxy)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 423201
• 分子式: C18H21NO2S
• 平均质量: 315.42984
• 单一同位素质量: 315.12929992
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)C)C)Cc2c(scc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N1CCc2c(C1)ccs2)C)C
• InChI: InChI=1S/C18H21NO2S/c1-12-4-5-13(2)16(10-12)21-14(3)18(20)19-8-6-17-15(11-19)7-9-22-17/h4-5,7,9-10,14H,6,8,11H2,1-3H3
• InChIKey: TWSKURXABQVXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(2,5-dimethylphenoxy)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 17.243477
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2068176
• LogD (pH = 7.4): 4.2068176
• Log P: 4.2068176
• 摩尔折射率: 89.7202 cm^3
• 极化性: 34.302414 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.73
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3