2-hydroxy-11-methyl-14-methylidene-18,20-dioxa-10,13-diazahexacyclo[11.11.0.02,10.03,8.015,23.017,21]tetracosa-3,5,7,15,17(21),22-hexaene-9,12-dione

• ChemBase编号: 213689
• 分子式: C22H18N2O5
• 平均质量: 390.38872
• 单一同位素质量: 390.12157169
• SMILES: N12C(C3N(C(=O)C2C)C(=C)c2c(C3)cc3c(c2)OCO3)(c2c(C1=O)cccc2)O
• Canonical SMILES: O=C1C(C)N2C(=O)c3c(C2(C2N1C(=C)c1cc4OCOc4cc1C2)O)cccc3
• InChI: InChI=1S/C22H18N2O5/c1-11-15-9-18-17(28-10-29-18)7-13(15)8-19-22(27)16-6-4-3-5-14(16)21(26)24(22)12(2)20(25)23(11)19/h3-7,9,12,19,27H,1,8,10H2,2H3
• InChIKey: CAHUXPNBTBSKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-11-methyl-14-methylidene-18,20-dioxa-10,13-diazahexacyclo[11.11.0.0^2,^1^0.0^3,^8.0^1^5,^2^3.0^1^7,^2^1]tetracosa-3,5,7,15,17(21),22-hexaene-9,12-dione
• IUPAC传统名: 2-hydroxy-11-methyl-14-methylidene-18,20-dioxa-10,13-diazahexacyclo[11.11.0.0^2,^1^0.0^3,^8.0^1^5,^2^3.0^1^7,^2^1]tetracosa-3,5,7,15,17(21),22-hexaene-9,12-dione

登记号

• PubChem SID: 164269599
• PubChem CID: 4868769

理论计算性质

• Acid pKa: 11.646378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0757484
• LogD (pH = 7.4): 2.0757241
• Log P: 2.0757487
• 摩尔折射率: 102.969 cm^3
• 极化性: 39.45077 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 0
• 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