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

• ChemBase编号: 224837
• 分子式: C25H27NO4
• 平均质量: 405.48618
• 单一同位素质量: 405.19400835
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27NO4/c1-17(2)16-29-20-10-11-21-18(3)22(25(28)30-23(21)14-20)12-13-24(27)26(4)15-19-8-6-5-7-9-19/h5-11,14H,1,12-13,15-16H2,2-4H3
• InChIKey: IHWTXXUEWKSGRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280747
• PubChem CID: 52905359

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2290225
• LogD (pH = 7.4): 4.2290225
• Log P: 4.2290225
• 摩尔折射率: 117.1912 cm^3
• 极化性: 45.348778 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 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