N-[(2R)-5-carbamimidamido-1-hydroxypentan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 203209
• 分子式: C24H26N4O7
• 平均质量: 482.48584
• 单一同位素质量: 482.18014919
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1cc2c(OCCO2)cc1)C(=O)N[C@@H](CO)CCCNC(=N)N
• Canonical SMILES: OC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccc2c(c1)OCCO2)CCCNC(=N)N
• InChI: InChI=1S/C24H26N4O7/c25-24(26)27-7-1-2-14(12-29)28-23(32)22-20(13-3-6-17-19(10-13)34-9-8-33-17)21(31)16-5-4-15(30)11-18(16)35-22/h3-6,10-11,14,29-30H,1-2,7-9,12H2,(H,28,32)(H4,25,26,27)/t14-/m1/s1
• InChIKey: QSRCYMWNKZHBAT-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-5-carbamimidamido-1-hydroxypentan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(2R)-5-carbamimidamido-1-hydroxypentan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-4-oxochromene-2-carboxamide

登记号

• PubChem SID: 164259119
• PubChem CID: 45490443

理论计算性质

• 极化表面积: 176.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 6.4326444
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -0.81741154
• LogD (pH = 7.4): 0.09321703
• Log P: 0.13574867
• 摩尔折射率: 136.8396 cm^3
• 极化性: 47.994064 Å^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds