(3E)-3-{[({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)formamido]imino}-N-[4-(propan-2-yl)phenyl]butanamide

• ChemBase编号: 188613
• 分子式: C28H28N4O5
• 平均质量: 500.54572
• 单一同位素质量: 500.20597002
• SMILES: c12c(c3c(o1)cccc3)cc(c(NC(=O)C(=O)N/N=C(/CC(=O)Nc1ccc(cc1)C(C)C)\C)c2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)C(=O)N/N=C(/CC(=O)Nc1ccc(cc1)C(C)C)\C)oc1c2cccc1
• InChI: InChI=1S/C28H28N4O5/c1-16(2)18-9-11-19(12-10-18)29-26(33)13-17(3)31-32-28(35)27(34)30-22-15-24-21(14-25(22)36-4)20-7-5-6-8-23(20)37-24/h5-12,14-16H,13H2,1-4H3,(H,29,33)(H,30,34)(H,32,35)/b31-17+
• InChIKey: RANDFLXPBQJCDG-KBVAKVRCSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-{[({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)formamido]imino}-N-[4-(propan-2-yl)phenyl]butanamide
• IUPAC传统名: (3E)-N-(4-isopropylphenyl)-3-{[({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)formamido]imino}butanamide

登记号

• PubChem SID: 164244523
• PubChem CID: 9636773

理论计算性质

• Acid pKa: 9.935477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.515232
• LogD (pH = 7.4): 4.514065
• Log P: 4.5152574
• 摩尔折射率: 141.6342 cm^3
• 极化性: 55.155514 Å^3
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 8
• 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