6-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 832965
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N6O3S/c1-21-15(18-19-20-21)25-6-5-16-14(23)11-8-13(22)17-12-4-3-9(24-2)7-10(11)12/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,23)(H,17,22)
• InChIKey: UDARLCBRYRCIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.114716
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.232394
• LogD (pH = 7.4): 0.23239395
• Log P: 0.23239404
• 摩尔折射率: 107.6089 cm^3
• 极化性: 35.173492 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.16
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6