6-methoxy-4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 824597
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C1(C(=O)N2CC=C(CC2)c2ccccc2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-27-17-7-8-20-18(13-17)19(14-21(25)23-20)22(26)24-11-9-16(10-12-24)15-5-3-2-4-6-15/h2-9,13,19H,10-12,14H2,1H3,(H,23,25)
• InChIKey: BUKWHRSGLQSFLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.382352
• LogD (pH = 7.4): 2.382352
• Log P: 2.382352
• 摩尔折射率: 105.9862 cm^3
• 极化性: 39.78692 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3