N-(2,5-dimethoxyphenyl)-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: 204665
• 分子式: C30H28N4O6
• 平均质量: 540.56652
• 单一同位素质量: 540.20088464
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3cc(ccc3OC)OC)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)OC
• InChI: InChI=1S/C30H28N4O6/c1-30-26-21(22-15-19(38-2)9-11-23(22)31-26)13-14-33(30)29(37)34(28(30)36)18-7-5-17(6-8-18)27(35)32-24-16-20(39-3)10-12-25(24)40-4/h5-12,15-16,31H,13-14H2,1-4H3,(H,32,35)/t30-/m0/s1
• InChIKey: LWXDMLUYFYSLKP-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164260575
• PubChem CID: 6571673

理论计算性质

• Acid pKa: 10.70027
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7018054
• LogD (pH = 7.4): 3.7016015
• Log P: 3.701808
• 摩尔折射率: 148.885 cm^3
• 极化性: 57.274384 Å^3
• 极化表面积: 113.2 Å^2
• 可自由旋转的化学键: 6
• 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