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

• ChemBase编号: 198316
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C)Nc1ccccc1
• InChI: InChI=1S/C23H23N3O/c1-21(2)22(3)13-14-23(21,20(27)24-15-9-5-4-6-10-15)19-18(22)25-16-11-7-8-12-17(16)26-19/h4-12H,13-14H2,1-3H3,(H,24,27)
• InChIKey: DGZHWVVWNGREHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12,15,15-trimethyl-N-phenyl-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: 12,15,15-trimethyl-N-phenyl-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: 164254226
• PubChem CID: 3159353

理论计算性质

• Acid pKa: 13.578746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.001924
• LogD (pH = 7.4): 5.0019317
• Log P: 5.0019317
• 摩尔折射率: 104.851 cm^3
• 极化性: 42.00162 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds