4-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase编号: 199396
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-11-10-26-16-9-17-15(8-14(11)16)12(2)13(20(25)27-17)5-6-18(22)21-7-3-4-19(23)24/h8-10H,3-7H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MHYKIQOTMUXHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164255306
• PubChem CID: 1755279

理论计算性质

• Acid pKa: 4.381307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99126875
• LogD (pH = 7.4): -0.76221406
• Log P: 2.1401358
• 摩尔折射率: 97.1953 cm^3
• 极化性: 38.31611 Å^3
• 极化表面积: 105.84 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