16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraene

• ChemBase编号: 184542
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CCN1C2C2C(C1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c1CCN3C(c1[nH]2)C1CCCCC1C3
• InChI: InChI=1S/C19H24N2O/c1-22-13-6-7-17-16(10-13)15-8-9-21-11-12-4-2-3-5-14(12)19(21)18(15)20-17/h6-7,10,12,14,19-20H,2-5,8-9,11H2,1H3
• InChIKey: HKCFIODYAGNXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-methoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),14,16,18-tetraene
• IUPAC传统名: 16-methoxy-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),14,16,18-tetraene

登记号

• PubChem SID: 164240452
• PubChem CID: 4208870

理论计算性质

• Acid pKa: 16.644611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15434538
• LogD (pH = 7.4): 1.6537801
• Log P: 3.4365447
• 摩尔折射率: 88.8917 cm^3
• 极化性: 35.770298 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 1
• 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