1-methyl-3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 413059
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: O=c1c(CN2CCOC(C2)c2cccnc2)cc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-22-18-7-3-2-5-15(18)11-17(20(22)24)13-23-9-10-25-19(14-23)16-6-4-8-21-12-16/h2-8,11-12,19H,9-10,13-14H2,1H3
• InChIKey: LXSHXFZDYYGZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-[(2-pyridin-3-ylmorpholin-4-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33622962
• LogD (pH = 7.4): 1.5404953
• Log P: 1.6328015
• 摩尔折射率: 97.4541 cm^3
• 极化性: 37.38061 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3