2-(3-methoxyphenyl)-6-(4-methylcyclohexyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 199901
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N12C(c3c(CC1C(=O)N(CC2=O)C1CCC(CC1)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)C2Cc2c1[nH]c1c2cccc1)C1CCC(CC1)C
• InChI: InChI=1S/C28H31N3O3/c1-17-10-12-19(13-11-17)30-16-25(32)31-24(28(30)33)15-22-21-8-3-4-9-23(21)29-26(22)27(31)18-6-5-7-20(14-18)34-2/h3-9,14,17,19,24,27,29H,10-13,15-16H2,1-2H3
• InChIKey: AGMRYLZCJAJOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-6-(4-methylcyclohexyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: 2-(3-methoxyphenyl)-6-(4-methylcyclohexyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164255811
• PubChem CID: 3734722

理论计算性质

• Acid pKa: 15.169902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9447253
• LogD (pH = 7.4): 3.9447253
• Log P: 3.9447253
• 摩尔折射率: 130.3407 cm^3
• 极化性: 51.810127 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds