3-(3-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase编号: 204662
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NCCC(=O)O
• Canonical SMILES: O=C(NCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6/c1-12-13(5-6-19(24)23-8-7-20(25)26)21(27)29-18-10-17-15(9-14(12)18)16(11-28-17)22(2,3)4/h9-11H,5-8H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: CNCAXSLWXNJBBF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260572
• PubChem CID: 1769333

理论计算性质

• Acid pKa: 3.7979014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.178866
• LogD (pH = 7.4): -0.38024533
• Log P: 2.8831093
• 摩尔折射率: 106.065 cm^3
• 极化性: 41.986984 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