N-(3-acetylphenyl)-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: 198297
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H25N3O2/c1-15(29)16-8-7-9-17(14-16)26-22(30)25-13-12-24(4,23(25,2)3)20-21(25)28-19-11-6-5-10-18(19)27-20/h5-11,14H,12-13H2,1-4H3,(H,26,30)
• InChIKey: MAMCMNZFJJCLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-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-(3-acetylphenyl)-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: 164254207
• PubChem CID: 3159356

理论计算性质

• Acid pKa: 13.288065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5595717
• LogD (pH = 7.4): 4.559579
• Log P: 4.5595794
• 摩尔折射率: 115.2538 cm^3
• 极化性: 45.70976 Å^3
• 极化表面积: 71.95 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