N-[2-(dimethylamino)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 217874
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C21H28N2O4/c1-14(2)13-26-16-6-7-17-15(3)18(21(25)27-19(17)12-16)8-9-20(24)22-10-11-23(4)5/h6-7,12H,1,8-11,13H2,2-5H3,(H,22,24)
• InChIKey: OHSXCKICSYJBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164273784
• PubChem CID: 16407863

理论计算性质

• Acid pKa: 15.285403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58863115
• LogD (pH = 7.4): 1.1598629
• Log P: 2.299518
• 摩尔折射率: 105.701 cm^3
• 极化性: 40.96472 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds