6-methoxy-2-oxo-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 600130
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12C(C(=O)NCCCn3cnnc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H19N5O3/c1-24-11-3-4-14-12(7-11)13(8-15(22)20-14)16(23)17-5-2-6-21-9-18-19-10-21/h3-4,7,9-10,13H,2,5-6,8H2,1H3,(H,17,23)(H,20,22)
• InChIKey: RJCBWFARVZQVNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9954169
• LogD (pH = 7.4): -0.995143
• Log P: -0.9951395
• 摩尔折射率: 90.63 cm^3
• 极化性: 32.999474 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.15
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6