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

• ChemBase编号: 198509
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C26H25N3O7/c1-14-16-10-18-19(15-6-3-2-4-7-15)13-35-21(18)12-22(16)36-25(33)17(14)11-23(30)29-20(24(31)32)8-5-9-28-26(27)34/h2-4,6-7,10,12-13,20H,5,8-9,11H2,1H3,(H,29,30)(H,31,32)(H3,27,28,34)/t20-/m0/s1
• InChIKey: FRLQLRNWIHJBNN-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254419
• PubChem CID: 1802580

理论计算性质

• Acid pKa: 3.446456
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.2617989
• LogD (pH = 7.4): -1.6094044
• Log P: 1.781293
• 摩尔折射率: 128.5605 cm^3
• 极化性: 51.672005 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds