(2R)-4-[(E)-[(2-ethoxyphenyl)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: 201153
• 分子式: C24H24N4O3
• 平均质量: 416.47236
• 单一同位素质量: 416.18484065
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C24H24N4O3/c1-3-31-20-11-7-4-8-16(20)14-25-28-15-21(29)27-13-12-18-17-9-5-6-10-19(17)26-22(18)24(27,2)23(28)30/h4-11,14,26H,3,12-13,15H2,1-2H3/b25-14+/t24-/m1/s1
• InChIKey: GRWHRRIQAMPUAM-FYWXSZBBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[(E)-[(2-ethoxyphenyl)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-ethoxyphenyl)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: 164257063
• PubChem CID: 9692151

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7793195
• LogD (pH = 7.4): 2.7793415
• Log P: 2.779342
• 摩尔折射率: 118.1594 cm^3
• 极化性: 45.88517 Å^3
• 极化表面积: 78.0 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