13-(2-methylprop-2-en-1-yl)-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11(16),14-pentaen-12-one

• ChemBase编号: 219897
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12c(c3c(o2)nc(c2c3CCC2)CC(C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(Cc1nc2oc3c(c2c2c1CCC2)ncn(c3=O)CC(=C)C)C
• InChI: InChI=1S/C20H23N3O2/c1-11(2)8-15-13-6-5-7-14(13)16-17-18(25-19(16)22-15)20(24)23(10-21-17)9-12(3)4/h10-11H,3,5-9H2,1-2,4H3
• InChIKey: BJIHRTFEEBNSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-methylprop-2-en-1-yl)-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1,6,8,11(16),14-pentaen-12-one
• IUPAC传统名: 13-(2-methylprop-2-en-1-yl)-7-(2-methylpropyl)-10-oxa-8,13,15-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-1,6,8,11(16),14-pentaen-12-one

登记号

• PubChem SID: 164275807
• PubChem CID: 17571769

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7231183
• LogD (pH = 7.4): 3.7231224
• Log P: 3.7231224
• 摩尔折射率: 99.0043 cm^3
• 极化性: 36.863594 Å^3
• 极化表面积: 58.7 Å^2
• 可自由旋转的化学键: 4
• 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