N-(3,4-dimethylphenyl)-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: 206509
• 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)Nc3cc(c(cc3)C)C)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)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C30H28N4O4/c1-17-5-8-20(15-18(17)2)31-27(35)19-6-9-21(10-7-19)34-28(36)30(3)26-23(13-14-33(30)29(34)37)24-16-22(38-4)11-12-25(24)32-26/h5-12,15-16,32H,13-14H2,1-4H3,(H,31,35)/t30-/m0/s1
• InChIKey: XJGNXXPMAMOLKR-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-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-(3,4-dimethylphenyl)-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: 164262419
• PubChem CID: 16401623

理论计算性质

• Acid pKa: 12.448488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.0439935
• LogD (pH = 7.4): 5.0439897
• Log P: 5.0439935
• 摩尔折射率: 146.041 cm^3
• 极化性: 55.758972 Å^3
• 极化表面积: 94.74 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