2-[(15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-ethylphenyl)benzamide

• ChemBase编号: 215262
• 分子式: C34H27ClN4O3
• 平均质量: 575.05618
• 单一同位素质量: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2ccc(cc2)CC)cccc1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27ClN4O3/c1-2-20-14-16-23(17-15-20)36-32(40)25-11-4-6-13-28(25)39-33(41)29-19-26-24-10-3-5-12-27(24)37-30(26)31(38(29)34(39)42)21-8-7-9-22(35)18-21/h3-18,29,31,37H,2,19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: BAHYSTCEVUTQSB-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(4-ethylphenyl)benzamide
• IUPAC传统名: 2-[(15S)-10-(3-chlorophenyl)-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]-N-(4-ethylphenyl)benzamide

登记号

• PubChem SID: 164271172
• PubChem CID: 16405875

理论计算性质

• Acid pKa: 11.734723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.0883307
• LogD (pH = 7.4): 7.0883117
• Log P: 7.0883307
• 摩尔折射率: 163.5119 cm^3
• 极化性: 62.935112 Å^3
• 极化表面积: 85.51 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