N-methyl-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-[1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 385880
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N(C(c1cnccc1)C)C
• Canonical SMILES: O=C(N(C(c1cccnc1)C)C)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-14(15-6-5-10-20-12-15)21(2)19(24)13-22-11-9-18(23)16-7-3-4-8-17(16)22/h3-12,14H,13H2,1-2H3
• InChIKey: XOGKFARWXHDMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-oxo-1,4-dihydroquinolin-1-yl)-N-[1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(4-oxoquinolin-1-yl)-N-[1-(pyridin-3-yl)ethyl]acetamide
• 别名: N-methyl-2-(4-oxoquinolin-1(4H)-yl)-N-(1-pyridin-3-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.676022
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7587593
• LogD (pH = 7.4): 1.8266736
• Log P: 1.8276309
• 摩尔折射率: 93.8282 cm^3
• 极化性: 35.1762 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.34
• LOG S: -1.84
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4