3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 220460
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C20H24N2O4/c1-12-11-25-17-10-18-16(9-15(12)17)13(2)14(20(24)26-18)5-6-19(23)21-7-8-22(3)4/h9-11H,5-8H2,1-4H3,(H,21,23)
• InChIKey: XZMMDLNMEOLJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide

登记号

• PubChem SID: 164276370
• PubChem CID: 17572265

理论计算性质

• Acid pKa: 15.205136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7330262
• LogD (pH = 7.4): 1.0154679
• Log P: 2.155123
• 摩尔折射率: 99.6754 cm^3
• 极化性: 39.302006 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 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