(2R)-5-carbamimidamido-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase编号: 185264
• 分子式: C26H28N4O8
• 平均质量: 524.52252
• 单一同位素质量: 524.19071388
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)CCCNC(=N)N)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C26H28N4O8/c1-14-23(15-4-7-19-21(11-15)36-10-9-35-19)24(32)17-6-5-16(12-20(17)38-14)37-13-22(31)30-18(25(33)34)3-2-8-29-26(27)28/h4-7,11-12,18H,2-3,8-10,13H2,1H3,(H,30,31)(H,33,34)(H4,27,28,29)/t18-/m1/s1
• InChIKey: WQAZKJPNBIDRNL-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-carbamimidamido-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC传统名: (2R)-5-carbamimidamido-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)pentanoic acid

登记号

• PubChem SID: 164241174
• PubChem CID: 52904403

理论计算性质

• Acid pKa: 2.9882789
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -0.719708
• LogD (pH = 7.4): -0.71862364
• Log P: -0.71864253
• 摩尔折射率: 145.7877 cm^3
• 极化性: 51.673748 Å^3
• 极化表面积: 182.29 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