(2S)-3-methyl-N-(2-methylpropyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanamide

• ChemBase编号: 216824
• 分子式: C27H38N2O6
• 平均质量: 486.60042
• 单一同位素质量: 486.27298695
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)NCC(C)C)C(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(CNC(=O)[C@H](C(C)C)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C27H38N2O6/c1-14(2)12-28-25(31)23(15(3)4)29-21(30)13-33-20-11-19-18(9-10-27(7,8)35-19)24-22(20)16(5)17(6)26(32)34-24/h11,14-15,23H,9-10,12-13H2,1-8H3,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: LJSOVCBMABTKFD-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-N-(2-methylpropyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanamide
• IUPAC传统名: (2S)-3-methyl-N-(2-methylpropyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]butanamide

登记号

• PubChem SID: 164272734
• PubChem CID: 16407017

理论计算性质

• Acid pKa: 12.159204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.834567
• LogD (pH = 7.4): 3.8345604
• Log P: 3.8345673
• 摩尔折射率: 132.9224 cm^3
• 极化性: 51.834625 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds