N-(2-ethylphenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 203106
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3c(CC)cccc3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C30H28N4O4/c1-4-18-7-5-6-8-24(18)32-27(35)19-9-11-20(12-10-19)34-28(36)30(2)26-22(15-16-33(30)29(34)37)23-17-21(38-3)13-14-25(23)31-26/h5-14,17,31H,4,15-16H2,1-3H3,(H,32,35)/t30-/m0/s1
• InChIKey: JKJWEYRGNUDNTL-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-(2-ethylphenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164259016
• PubChem CID: 16400537

理论计算性质

• Acid pKa: 12.070079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9751406
• LogD (pH = 7.4): 4.975132
• Log P: 4.9751406
• 摩尔折射率: 145.6008 cm^3
• 极化性: 55.83679 Å^3
• 极化表面积: 94.74 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