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

• ChemBase编号: 214962
• 分子式: C35H30N4O3
• 平均质量: 554.6377
• 单一同位素质量: 554.23179084
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)Nc2cc(c(cc2)C)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C35H30N4O3/c1-20-8-11-23(12-9-20)32-31-28(27-6-4-5-7-29(27)37-31)19-30-34(41)38(35(42)39(30)32)26-16-13-24(14-17-26)33(40)36-25-15-10-21(2)22(3)18-25/h4-18,30,32,37H,19H2,1-3H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: LERONNOTJJDBOZ-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-4-[(15S)-10-(4-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]benzamide
• IUPAC传统名: N-(3,4-dimethylphenyl)-4-[(15S)-10-(4-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]benzamide

登记号

• PubChem SID: 164270872
• PubChem CID: 16405622

理论计算性质

• Acid pKa: 12.325554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.0665603
• LogD (pH = 7.4): 7.0665555
• Log P: 7.0665603
• 摩尔折射率: 164.1885 cm^3
• 极化性: 62.77987 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 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