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

• ChemBase编号: 197141
• 分子式: C28H24N4O3
• 平均质量: 464.51516
• 单一同位素质量: 464.18484065
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1cc(Oc2ccccc2)ccc1)C
• Canonical SMILES: O=C1CN(/N=C/c2cccc(c2)Oc2ccccc2)C(=O)[C@@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H24N4O3/c1-28-26-23(22-12-5-6-13-24(22)30-26)14-15-31(28)25(33)18-32(27(28)34)29-17-19-8-7-11-21(16-19)35-20-9-3-2-4-10-20/h2-13,16-17,30H,14-15,18H2,1H3/b29-17+/t28-/m1/s1
• InChIKey: LUYOPGMOTLYDJZ-KUFLNJEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-4-[(E)-[(3-phenoxyphenyl)methylidene]amino]-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)-2-methyl-4-[(E)-[(3-phenoxyphenyl)methylidene]amino]-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: 164253051
• PubChem CID: 16398918

理论计算性质

• Acid pKa: 14.98768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.080452
• LogD (pH = 7.4): 4.080492
• Log P: 4.0804925
• 摩尔折射率: 133.1884 cm^3
• 极化性: 51.860905 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