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

• ChemBase编号: 219757
• 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(c(c(o1)C)C)c2)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-12-14(3)26-18-11-19-17(10-16(12)18)13(2)15(21(25)27-19)6-7-20(24)22-8-9-23(4)5/h10-11H,6-9H2,1-5H3,(H,22,24)
• InChIKey: HHHVYJJFOPITSO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275667
• PubChem CID: 16409648

理论计算性质

• Acid pKa: 15.2163725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5334649
• LogD (pH = 7.4): 1.2150291
• Log P: 2.3546844
• 摩尔折射率: 104.8251 cm^3
• 极化性: 41.065403 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