3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanamido]propanoic acid

• ChemBase编号: 219311
• 分子式: C31H31N3O7
• 平均质量: 557.59374
• 单一同位素质量: 557.21620035
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@@H](C(=O)NCCC(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: OC(=O)CCNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C31H31N3O7/c1-15-11-24-28(29-27(15)16(2)18(4)40-29)17(3)21(31(39)41-24)13-25(35)34-23(30(38)32-10-9-26(36)37)12-19-14-33-22-8-6-5-7-20(19)22/h5-8,11,14,23,33H,9-10,12-13H2,1-4H3,(H,32,38)(H,34,35)(H,36,37)/t23-/m1/s1
• InChIKey: LRJFFUXPZCFLTL-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanamido]propanoic acid
• IUPAC传统名: 3-[(2R)-3-(1H-indol-3-yl)-2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanamido]propanoic acid

登记号

• PubChem SID: 164275221
• PubChem CID: 16409220

理论计算性质

• Acid pKa: 4.2616267
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.0779135
• LogD (pH = 7.4): 0.34785998
• Log P: 3.338458
• 摩尔折射率: 151.0331 cm^3
• 极化性: 59.6649 Å^3
• 极化表面积: 150.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds