7-methyl-4-{2-[3-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-2H-chromen-2-one

• ChemBase编号: 334319
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-15-4-5-18-16(13-21(25)27-19(18)11-15)12-20(24)23-6-2-3-17(14-23)22-7-9-26-10-8-22/h4-5,11,13,17H,2-3,6-10,12,14H2,1H3
• InChIKey: SFLHZYBLLWNBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{2-[3-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-2H-chromen-2-one
• IUPAC传统名: 7-methyl-4-{2-[3-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}chromen-2-one
• 别名: 7-methyl-4-{2-[3-(4-morpholinyl)-1-piperidinyl]-2-oxoethyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22966763
• LogD (pH = 7.4): 1.5114458
• Log P: 1.6266207
• 摩尔折射率: 103.0586 cm^3
• 极化性: 39.69685 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -1.34
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3