5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 824125
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(sc2c(c1)CN(C(=O)CC1c3c(CC1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-22(2)21(25)19-11-16-13-23(10-9-18(16)26-19)20(24)12-15-8-7-14-5-3-4-6-17(14)15/h3-6,11,15H,7-10,12-13H2,1-2H3
• InChIKey: WOZKISZUAIAVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-1-ylacetyl)-N,N-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1403615
• LogD (pH = 7.4): 3.1403618
• Log P: 3.1403618
• 摩尔折射率: 104.9482 cm^3
• 极化性: 39.51013 Å^3
• 极化表面积: 40.62 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: 2.85
• LOG S: -4.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3