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

• ChemBase编号: 215542
• 分子式: C27H27N3O7
• 平均质量: 505.51918
• 单一同位素质量: 505.18490022
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C27H27N3O7/c1-14-5-7-16(8-6-14)20-13-36-22-12-23-17(10-19(20)22)15(2)18(26(34)37-23)11-24(31)30-21(25(32)33)4-3-9-29-27(28)35/h5-8,10,12-13,21H,3-4,9,11H2,1-2H3,(H,30,31)(H,32,33)(H3,28,29,35)/t21-/m0/s1
• InChIKey: IRNWXCAQIUDYCF-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271452
• PubChem CID: 16406118

理论计算性质

• Acid pKa: 3.4464588
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.25162524
• LogD (pH = 7.4): -1.0959823
• Log P: 2.2947145
• 摩尔折射率: 133.6017 cm^3
• 极化性: 53.43305 Å^3
• 极化表面积: 160.96 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