6-methoxy-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 742714
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c12C(C(=O)NCCSc3ncccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C18H19N3O3S/c1-24-12-5-6-15-13(10-12)14(11-16(22)21-15)18(23)20-8-9-25-17-4-2-3-7-19-17/h2-7,10,14H,8-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: AQTHBQRCKCNIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[2-(2-pyridinylthio)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.144839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5418922
• LogD (pH = 7.4): 1.545418
• Log P: 1.5454632
• 摩尔折射率: 98.8156 cm^3
• 极化性: 37.336864 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6