N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 438955
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCOC)cc2c(nc1)CCCC2
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1)CCCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O2S/c1-14-7-8-17(24-14)13-21(9-10-23-2)19(22)16-11-15-5-3-4-6-18(15)20-12-16/h7-8,11-12H,3-6,9-10,13H2,1-2H3
• InChIKey: NXVNMSGHBSOKCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.573441
• LogD (pH = 7.4): 3.6154115
• Log P: 3.6159759
• 摩尔折射率: 97.4336 cm^3
• 极化性: 36.816326 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6