(2R)-4-[(E)-[(2,3-dimethoxyphenyl)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: 196819
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1c(c(OC)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1OC)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C24H24N4O4/c1-24-22-17(16-8-4-5-9-18(16)26-22)11-12-27(24)20(29)14-28(23(24)30)25-13-15-7-6-10-19(31-2)21(15)32-3/h4-10,13,26H,11-12,14H2,1-3H3/b25-13+/t24-/m1/s1
• InChIKey: DTAZCQOIBMTXLK-ZVWIGDQWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[(E)-[(2,3-dimethoxyphenyl)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)-[(2,3-dimethoxyphenyl)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: 164252729
• PubChem CID: 16398858

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2648497
• LogD (pH = 7.4): 2.2648625
• Log P: 2.2648625
• 摩尔折射率: 119.874 cm^3
• 极化性: 46.563763 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4
• 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