12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase编号: 212752
• 分子式: C23H18N2O2
• 平均质量: 354.40122
• 单一同位素质量: 354.13682783
• SMILES: N12C(c3c(C(c4oc(cc4)C)C2)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: Cc1ccc(o1)C1CN2C(=O)c3c(C2c2c1c1ccccc1[nH]2)cccc3
• InChI: InChI=1S/C23H18N2O2/c1-13-10-11-19(27-13)17-12-25-22(14-6-2-3-7-15(14)23(25)26)21-20(17)16-8-4-5-9-18(16)24-21/h2-11,17,22,24H,12H2,1H3
• InChIKey: LUHJHVPLHDFGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC传统名: 12-(5-methylfuran-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

登记号

• PubChem SID: 164268662
• PubChem CID: 4965783

理论计算性质

• Acid pKa: 14.016851
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5095913
• LogD (pH = 7.4): 3.5095913
• Log P: 3.5095913
• 摩尔折射率: 104.2032 cm^3
• 极化性: 40.25004 Å^3
• 极化表面积: 49.24 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: Rare Derivatives of Natural Compounds