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

• ChemBase编号: 198076
• 分子式: C27H25N3O
• 平均质量: 407.5069
• 单一同位素质量: 407.19976244
• SMILES: C12(c3c(C(C1(C)C)(CC2)C)nc1c(n3)cccc1)C(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(c2c1nc1ccccc1n2)C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C27H25N3O/c1-25(2)26(3)15-16-27(25,23-22(26)28-20-12-6-7-13-21(20)29-23)24(31)30-19-14-8-10-17-9-4-5-11-18(17)19/h4-14H,15-16H2,1-3H3,(H,30,31)
• InChIKey: UREGOTRMGKUSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12,15,15-trimethyl-N-(naphthalen-1-yl)-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-(naphthalen-1-yl)-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: 164253986
• PubChem CID: 3696525

理论计算性质

• Acid pKa: 12.928799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.9914007
• LogD (pH = 7.4): 5.9914074
• Log P: 5.9914083
• 摩尔折射率: 121.3012 cm^3
• 极化性: 49.587006 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