N-[(2,4-dimethoxyphenyl)methyl]-2-[(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: 203909
• 分子式: C31H30N4O6
• 平均质量: 554.5931
• 单一同位素质量: 554.2165347
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2c(cc(cc2)OC)OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C31H30N4O6/c1-31-27-21(23-15-19(39-2)11-12-24(23)33-27)13-14-34(31)30(38)35(29(31)37)25-8-6-5-7-22(25)28(36)32-17-18-9-10-20(40-3)16-26(18)41-4/h5-12,15-16,33H,13-14,17H2,1-4H3,(H,32,36)/t31-/m0/s1
• InChIKey: YVCLHVZUMXHDRO-HKBQPEDESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-[(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-[(2,4-dimethoxyphenyl)methyl]-2-[(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: 164259819
• PubChem CID: 6571493

理论计算性质

• Acid pKa: 14.026371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4087126
• LogD (pH = 7.4): 3.4087126
• Log P: 3.4087126
• 摩尔折射率: 151.9392 cm^3
• 极化性: 58.9325 Å^3
• 极化表面积: 113.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds