13-(2-methylprop-2-en-1-yl)-7-(propan-2-yl)-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: 219973
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12c(c3c(o2)nc(c2c3CCC2)C(C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)oc1c2c2CCCc2c(n1)C(C)C
• InChI: InChI=1S/C19H21N3O2/c1-10(2)8-22-9-20-16-14-12-6-5-7-13(12)15(11(3)4)21-18(14)24-17(16)19(22)23/h9,11H,1,5-8H2,2-4H3
• InChIKey: HMIRWHGZMHDNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-methylprop-2-en-1-yl)-7-(propan-2-yl)-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: 7-isopropyl-13-(2-methylprop-2-en-1-yl)-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: 164275883
• PubChem CID: 17571839

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5345163
• LogD (pH = 7.4): 3.5345209
• Log P: 3.5345209
• 摩尔折射率: 94.4292 cm^3
• 极化性: 35.022797 Å^3
• 极化表面积: 58.7 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