(2R)-4-[(E)-[(4-methoxyphenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 198047
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H22N4O3/c1-23-21-18(17-5-3-4-6-19(17)25-21)11-12-26(23)20(28)14-27(22(23)29)24-13-15-7-9-16(30-2)10-8-15/h3-10,13,25H,11-12,14H2,1-2H3/b24-13+/t23-/m1/s1
• InChIKey: LMOCROFDZCUIID-HPTBBYBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[(E)-[(4-methoxyphenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2R)-4-[(E)-[(4-methoxyphenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164253957
• PubChem CID: 9692088

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.422462
• LogD (pH = 7.4): 2.422533
• Log P: 2.4225338
• 摩尔折射率: 113.4108 cm^3
• 极化性: 44.04057 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 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