4-methyl-2-[2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetamido]pentanoic acid

• ChemBase编号: 203265
• 分子式: C25H30N2O7
• 平均质量: 470.5149
• 单一同位素质量: 470.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C25H30N2O7/c1-12(2)8-19(24(30)31)27-23(29)11-26-22(28)7-6-16-14(4)18-9-17-13(3)15(5)33-20(17)10-21(18)34-25(16)32/h9-10,12,19H,6-8,11H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: CGJKRMGTEDSMLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259175
• PubChem CID: 3791799

理论计算性质

• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 3.9822953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.005124
• LogD (pH = 7.4): -0.6375265
• Log P: 2.5316143
• 摩尔折射率: 123.8616 cm^3
• 极化性: 48.66946 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds