N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 449639
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)NCC(c2sccc2)OC)cc2c(nc1)CCCC2
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H20N2O2S/c1-21-15(16-7-4-8-22-16)11-19-17(20)13-9-12-5-2-3-6-14(12)18-10-13/h4,7-10,15H,2-3,5-6,11H2,1H3,(H,19,20)
• InChIKey: UPEGQALFMIBJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1448345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.762354
• LogD (pH = 7.4): 2.805623
• Log P: 2.806206
• 摩尔折射率: 87.1508 cm^3
• 极化性: 33.220028 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.34
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5