N-methyl-N-[2-(phenylsulfanyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 753368
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: c1(C(=O)N(CCSc2ccccc2)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)CCSc1ccccc1
• InChI: InChI=1S/C19H22N2OS/c1-21(11-12-23-17-8-3-2-4-9-17)19(22)16-13-15-7-5-6-10-18(15)20-14-16/h2-4,8-9,13-14H,5-7,10-12H2,1H3
• InChIKey: KASQSRVTWLKWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(phenylsulfanyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-methyl-N-[2-(phenylthio)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5070813
• LogD (pH = 7.4): 3.549419
• Log P: 3.5499885
• 摩尔折射率: 96.8824 cm^3
• 极化性: 36.91367 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.52
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5