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

• ChemBase编号: 521479
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(sc2c(c1)CN(C(=O)C1c3c(CC1)cccc3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)N1CCc2c(C1)cc(s2)C(=O)N(C)C
• InChI: InChI=1S/C20H22N2O2S/c1-21(2)20(24)18-11-14-12-22(10-9-17(14)25-18)19(23)16-8-7-13-5-3-4-6-15(13)16/h3-6,11,16H,7-10,12H2,1-2H3
• InChIKey: DTZBCZISJMMHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-indene-1-carbonyl)-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1H-indene-1-carbonyl)-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-(2,3-dihydro-1H-inden-1-ylcarbonyl)-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): 2.9517603
• LogD (pH = 7.4): 2.9517603
• Log P: 2.9517603
• 摩尔折射率: 100.3731 cm^3
• 极化性: 37.744614 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2