(2S)-4-(4-ethoxyphenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 207857
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)OCC)CC(c2c1[nH]c1c2cccc1)c1c(OC)cccc1)C
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C29H27N3O4/c1-4-36-19-15-13-18(14-16-19)32-27(33)29(2)26-25(21-10-5-7-11-23(21)30-26)22(17-31(29)28(32)34)20-9-6-8-12-24(20)35-3/h5-16,22,30H,4,17H2,1-3H3/t22?,29-/m0/s1
• InChIKey: COQZSVXIOZIMRZ-JKDDQTOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(4-ethoxyphenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-4-(4-ethoxyphenyl)-8-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164263767
• PubChem CID: 16401954

理论计算性质

• Acid pKa: 14.899626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6231794
• LogD (pH = 7.4): 4.6231794
• Log P: 4.6231794
• 摩尔折射率: 136.2035 cm^3
• 极化性: 53.578754 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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