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

• ChemBase编号: 200752
• 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)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C27H27N3O7/c1-15-17(9-10-24(31)30-21(25(32)33)8-5-11-29-27(28)35)26(34)37-23-13-22-19(12-18(15)23)20(14-36-22)16-6-3-2-4-7-16/h2-4,6-7,12-14,21H,5,8-11H2,1H3,(H,30,31)(H,32,33)(H3,28,29,35)/t21-/m0/s1
• InChIKey: FVVJDJCKYCXHRL-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256662
• PubChem CID: 1805447

理论计算性质

• Acid pKa: 3.4750848
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.21020408
• LogD (pH = 7.4): -1.1568284
• Log P: 2.2258618
• 摩尔折射率: 133.1615 cm^3
• 极化性: 53.510662 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 10
• 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