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

• ChemBase编号: 197613
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1NC(=O)C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C
• InChI: InChI=1S/C24H25N3O/c1-15-9-5-6-10-16(15)27-21(28)24-14-13-23(4,22(24,2)3)19-20(24)26-18-12-8-7-11-17(18)25-19/h5-12H,13-14H2,1-4H3,(H,27,28)
• InChIKey: DHKHUMVXSHDOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12,15,15-trimethyl-N-(2-methylphenyl)-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-(2-methylphenyl)-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: 164253523
• PubChem CID: 3159354

理论计算性质

• Acid pKa: 13.715457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5153456
• LogD (pH = 7.4): 5.5153527
• Log P: 5.515353
• 摩尔折射率: 109.8922 cm^3
• 极化性: 43.768433 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