2-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 413149
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: n1c(noc1CNC(=O)C1c2c(NC(=O)C1)cccc2)Cc1sccc1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H16N4O3S/c23-16-9-13(12-5-1-2-6-14(12)20-16)18(24)19-10-17-21-15(22-25-17)8-11-4-3-7-26-11/h1-7,13H,8-10H2,(H,19,24)(H,20,23)
• InChIKey: AIYHHKVAYRQJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2096565
• LogD (pH = 7.4): 2.2096505
• Log P: 2.2096567
• 摩尔折射率: 97.9366 cm^3
• 极化性: 36.00207 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5