N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 735701
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCC1=CCCCC1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H22N2O3/c1-23-15-9-5-8-13-14(10-16(21)20-17(13)15)18(22)19-11-12-6-3-2-4-7-12/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: RYMJQFTZFHOZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2091465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7850829
• LogD (pH = 7.4): 1.7850766
• Log P: 1.785083
• 摩尔折射率: 90.1259 cm^3
• 极化性: 33.810833 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.23
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4