(2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 208374
• 分子式: C32H33N3O5
• 平均质量: 539.62152
• 单一同位素质量: 539.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)OC)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C32H33N3O5/c1-5-40-29-22(10-8-12-26(29)39-4)24-18-35-27(36)19-34(17-20-13-15-21(38-3)16-14-20)31(37)32(35,2)30-28(24)23-9-6-7-11-25(23)33-30/h6-16,24,33H,5,17-19H2,1-4H3/t24?,32-/m0/s1
• InChIKey: WUHVFMXNNPAYGP-TWAVRPEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(2-ethoxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164264284
• PubChem CID: 16402212

理论计算性质

• Acid pKa: 14.90111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7716765
• LogD (pH = 7.4): 3.7716765
• Log P: 3.7716765
• 摩尔折射率: 152.0626 cm^3
• 极化性: 59.79411 Å^3
• 极化表面积: 84.1 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds