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

• ChemBase编号: 860711
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)Cc2c(scc2)CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H21N3O2S/c22-18(21-6-3-16-15(13-21)4-11-24-16)17(14-2-1-5-19-12-14)20-7-9-23-10-8-20/h1-2,4-5,11-12,17H,3,6-10,13H2
• InChIKey: OETSXACSCCTFDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3517781
• LogD (pH = 7.4): 1.4840955
• Log P: 1.4860618
• 摩尔折射率: 93.8863 cm^3
• 极化性: 36.22008 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.64
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3