ethyl 4-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase编号: 212155
• 分子式: C29H25N3O4
• 平均质量: 479.5265
• 单一同位素质量: 479.1845063
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H25N3O4/c1-3-36-28(34)18-12-14-19(15-13-18)31-27(33)24-16-22-21-10-6-7-11-23(21)30-25(22)26(32(24)29(31)35)20-9-5-4-8-17(20)2/h4-15,24,26,30H,3,16H2,1-2H3/t24-,26?/m0/s1
• InChIKey: SUROHRFKCZKXPF-QSAPEBAKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC传统名: ethyl 4-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

登记号

• PubChem SID: 164268065
• PubChem CID: 16404287

理论计算性质

• Acid pKa: 12.925027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3081174
• LogD (pH = 7.4): 5.3081164
• Log P: 5.308118
• 摩尔折射率: 135.3465 cm^3
• 极化性: 52.883354 Å^3
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds