(8S)-6-[(E)-[(4-methylphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 199751
• 分子式: C28H24N4O2
• 平均质量: 448.51576
• 单一同位素质量: 448.18992603
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H24N4O2/c1-18-11-13-19(14-12-18)16-29-31-17-25(33)32-24(28(31)34)15-22-21-9-5-6-10-23(21)30-26(22)27(32)20-7-3-2-4-8-20/h2-14,16,24,27,30H,15,17H2,1H3/b29-16+/t24-,27?/m0/s1
• InChIKey: WWRRANZAOUJFAI-ZVSODWDISA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-[(4-methylphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(E)-[(4-methylphenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164255661
• PubChem CID: 16399472

理论计算性质

• Acid pKa: 15.0747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4449906
• LogD (pH = 7.4): 4.4450994
• Log P: 4.445101
• 摩尔折射率: 131.5583 cm^3
• 极化性: 51.064106 Å^3
• 极化表面积: 68.77 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