N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 203607
• 分子式: C32H32N4O6
• 平均质量: 568.61968
• 单一同位素质量: 568.23218476
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C32H32N4O6/c1-32-28-21(23-18-20(40-2)10-11-24(23)34-28)14-16-35(32)31(39)36(30(32)38)25-8-6-5-7-22(25)29(37)33-15-13-19-9-12-26(41-3)27(17-19)42-4/h5-12,17-18,34H,13-16H2,1-4H3,(H,33,37)/t32-/m0/s1
• InChIKey: QOTVQPKHLJLSBI-YTTGMZPUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3,4-dimethoxyphenyl)ethyl]-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: 164259517
• PubChem CID: 6571296

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6973739
• LogD (pH = 7.4): 3.6973739
• Log P: 3.6973739
• 摩尔折射率: 156.6942 cm^3
• 极化性: 60.77526 Å^3
• 极化表面积: 113.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.0838585

分子性质

产品相关信息

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