4-(2,3-dihydro-1H-isoindole-2-carbonyl)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 636253
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)OC)Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N2O3/c1-24-14-6-7-17-15(8-14)16(9-18(22)20-17)19(23)21-10-12-4-2-3-5-13(12)11-21/h2-8,16H,9-11H2,1H3,(H,20,22)
• InChIKey: KCIBPSFWDIOBSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(1,3-dihydroisoindole-2-carbonyl)-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-6-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6978021
• LogD (pH = 7.4): 1.697802
• Log P: 1.6978021
• 摩尔折射率: 91.6718 cm^3
• 极化性: 34.426823 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.87
• LOG S: -3.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2