1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 734691
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(CC(=O)N2CC(CC2)COCCC)C(=O)CCc2c1cccc2
• Canonical SMILES: CCCOCC1CCN(C1)C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H26N2O3/c1-2-11-24-14-15-9-10-20(12-15)19(23)13-21-17-6-4-3-5-16(17)7-8-18(21)22/h3-6,15H,2,7-14H2,1H3
• InChIKey: TVWKIBHRXHHKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-oxo-2-[3-(propoxymethyl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.281288
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3971831
• LogD (pH = 7.4): 1.3971831
• Log P: 1.3971831
• 摩尔折射率: 92.8683 cm^3
• 极化性: 35.908802 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6