10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaen-9-one

• ChemBase编号: 182303
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: c12C3N(C(=O)C4C3CC=CC4)CCCc2c2c([nH]1)cccc2
• Canonical SMILES: O=C1C2CC=CCC2C2N1CCCc1c2[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N2O/c22-19-15-8-2-1-7-14(15)18-17-13(9-5-11-21(18)19)12-6-3-4-10-16(12)20-17/h1-4,6,10,14-15,18,20H,5,7-9,11H2
• InChIKey: XUWVWNMIJTWBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10,21-diazapentacyclo[12.7.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1(14),5,15,17,19-pentaen-9-one
• IUPAC传统名: 10,21-diazapentacyclo[12.7.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1(14),5,15,17,19-pentaen-9-one

登记号

• PubChem SID: 164238213
• PubChem CID: 4351975

理论计算性质

• Acid pKa: 15.298947
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9029748
• LogD (pH = 7.4): 2.902976
• Log P: 2.902976
• 摩尔折射率: 87.8745 cm^3
• 极化性: 34.601112 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds