5-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one

• ChemBase编号: 184833
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: N12C(c3c(c4c([nH]3)cccc4)CC2)C2C(C1=O)CC=C(C2)C
• Canonical SMILES: CC1=CCC2C(C1)C1N(C2=O)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N2O/c1-11-6-7-14-15(10-11)18-17-13(8-9-21(18)19(14)22)12-4-2-3-5-16(12)20-17/h2-6,14-15,18,20H,7-10H2,1H3
• InChIKey: WWIMATJEWPNNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-9-one
• IUPAC传统名: 5-methyl-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),5,14,16,18-pentaen-9-one

登记号

• PubChem SID: 164240743
• PubChem CID: 3789388

理论计算性质

• Acid pKa: 15.283739
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7017682
• LogD (pH = 7.4): 2.7017686
• Log P: 2.7017686
• 摩尔折射率: 87.5555 cm^3
• 极化性: 34.600986 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