2-oxo-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 639181
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)NC2c3c(OC(C2)(C)C)ccc(c3)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)C(NC(=O)c1cc(=O)[nH]c3c1cccc3)CC(O2)(C)C
• InChI: InChI=1S/C22H22N2O3/c1-13-8-9-19-16(10-13)18(12-22(2,3)27-19)24-21(26)15-11-20(25)23-17-7-5-4-6-14(15)17/h4-11,18H,12H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: OJWILQCFRQMBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.366668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2305393
• LogD (pH = 7.4): 3.2305393
• Log P: 3.2305398
• 摩尔折射率: 105.7379 cm^3
• 极化性: 39.70218 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.85
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 2