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

• ChemBase编号: 183744
• 分子式: C28H31N3O8
• 平均质量: 537.56104
• 单一同位素质量: 537.21111497
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)N)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C28H31N3O8/c1-15(2)10-20(28(35)30-13-24(29)32)31-25(33)14-38-18-5-6-19-22(12-18)39-16(3)26(27(19)34)17-4-7-21-23(11-17)37-9-8-36-21/h4-7,11-12,15,20H,8-10,13-14H2,1-3H3,(H2,29,32)(H,30,35)(H,31,33)/t20-/m0/s1
• InChIKey: VGIVADNEFGXCRV-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239654
• PubChem CID: 1603940

理论计算性质

• Acid pKa: 11.672345
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.1784507
• LogD (pH = 7.4): 1.1784304
• Log P: 1.178451
• 摩尔折射率: 140.6612 cm^3
• 极化性: 54.22071 Å^3
• 极化表面积: 155.28 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