6-methoxy-2-oxo-N-propyl-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 555093
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C1(C(=O)N(Cc2cscc2)CCC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)Cc1cscc1
• InChI: InChI=1S/C19H22N2O3S/c1-3-7-21(11-13-6-8-25-12-13)19(23)16-10-18(22)20-17-5-4-14(24-2)9-15(16)17/h4-6,8-9,12,16H,3,7,10-11H2,1-2H3,(H,20,22)
• InChIKey: JYJBJQGAIBVSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-propyl-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-propyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-propyl-N-(3-thienylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.606347
• LogD (pH = 7.4): 2.606347
• Log P: 2.606347
• 摩尔折射率: 99.4956 cm^3
• 极化性: 37.50882 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.5
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6