(2R)-N-(carbamoylmethyl)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-methylpentanamide

• ChemBase编号: 183891
• 分子式: C27H29N3O9
• 平均质量: 539.53386
• 单一同位素质量: 539.19037952
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C27H29N3O9/c1-14(2)7-18(27(35)29-11-23(28)32)30-24(33)13-38-16-9-19(31)25-22(10-16)39-12-17(26(25)34)15-3-4-20-21(8-15)37-6-5-36-20/h3-4,8-10,12,14,18,31H,5-7,11,13H2,1-2H3,(H2,28,32)(H,29,35)(H,30,33)/t18-/m1/s1
• InChIKey: WUHOEYOFJCYKLD-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239801
• PubChem CID: 16395828

理论计算性质

• Acid pKa: 8.51572
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.3223977
• LogD (pH = 7.4): 1.2910271
• Log P: 1.3228129
• 摩尔折射率: 136.823 cm^3
• 极化性: 53.040684 Å^3
• 极化表面积: 175.51 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds