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

• ChemBase编号: 212013
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C21H26N2O4/c1-13-12-26-18-11-19-17(10-16(13)18)14(2)15(21(25)27-19)6-7-20(24)22-8-5-9-23(3)4/h10-12H,5-9H2,1-4H3,(H,22,24)
• InChIKey: MXUHYJHDZBXSJJ-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-[3-(dimethylamino)propyl]propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[3-(dimethylamino)propyl]propanamide

登记号

• PubChem SID: 164267923
• PubChem CID: 4839607

理论计算性质

• Acid pKa: 15.310509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1087705
• LogD (pH = 7.4): 0.32242924
• Log P: 2.215083
• 摩尔折射率: 104.5408 cm^3
• 极化性: 41.143982 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 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