3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 181535
• 分子式: C30H35NO8
• 平均质量: 537.6008
• 单一同位素质量: 537.23626709
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(C[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H35NO8/c1-17(2)14-22(31-29(34)39-30(4,5)6)28(33)38-20-9-10-21-24(16-20)37-18(3)26(27(21)32)19-8-11-23-25(15-19)36-13-7-12-35-23/h8-11,15-17,22H,7,12-14H2,1-6H3,(H,31,34)/t22-/m1/s1
• InChIKey: XZQUTKAMZRYBLV-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC传统名: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

登记号

• PubChem SID: 164237445
• PubChem CID: 1761635

理论计算性质

• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.9315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.110836
• LogD (pH = 7.4): 5.110835
• Log P: 5.110836
• 摩尔折射率: 144.9147 cm^3
• 极化性: 56.194256 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds