3-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid

• ChemBase编号: 215414
• 分子式: C27H34N2O7
• 平均质量: 498.56806
• 单一同位素质量: 498.23660144
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)NCCC(=O)O)CCCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCCC(C(=O)NCCC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C27H34N2O7/c1-6-7-8-21(26(33)28-12-11-23(31)32)29-22(30)10-9-18-15(3)20-13-19-14(2)17(5)35-24(19)16(4)25(20)36-27(18)34/h13,21H,6-12H2,1-5H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: ZFQYZAPTZBDCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid
• IUPAC传统名: 3-[2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanamido]propanoic acid

登记号

• PubChem SID: 164271324
• PubChem CID: 16406009

理论计算性质

• Acid pKa: 4.2034154
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1241388
• LogD (pH = 7.4): 0.40846056
• Log P: 3.439598
• 摩尔折射率: 133.6546 cm^3
• 极化性: 52.26639 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 11
• 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