N-(4-methoxyphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

• ChemBase编号: 196894
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C24H25N3O2/c1-22(2)23(3)13-14-24(22,21(28)25-15-9-11-16(29-4)12-10-15)20-19(23)26-17-7-5-6-8-18(17)27-20/h5-12H,13-14H2,1-4H3,(H,25,28)
• InChIKey: ZCIYDIOIEKRGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
• IUPAC传统名: N-(4-methoxyphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0^2,^1^1.0^4,^9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide

登记号

• PubChem SID: 164252804
• PubChem CID: 2951362

理论计算性质

• Acid pKa: 14.076295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.844253
• LogD (pH = 7.4): 4.84426
• Log P: 4.8442607
• 摩尔折射率: 111.3142 cm^3
• 极化性: 44.49345 Å^3
• 极化表面积: 64.11 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