1-methyl-4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazin-2-one

• ChemBase编号: 617862
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: c12oc3c(c1cccc2CN1CC(=O)N(CC1)C)cccc3
• Canonical SMILES: O=C1CN(CCN1C)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C18H18N2O2/c1-19-9-10-20(12-17(19)21)11-13-5-4-7-15-14-6-2-3-8-16(14)22-18(13)15/h2-8H,9-12H2,1H3
• InChIKey: SPAJPSBCJHUEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazin-2-one
• IUPAC传统名: 1-methyl-4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperazin-2-one
• 别名: 4-(dibenzo[b,d]furan-4-ylmethyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.47277504
• LogD (pH = 7.4): 1.8761278
• Log P: 2.0395117
• 摩尔折射率: 85.5007 cm^3
• 极化性: 35.340214 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.8
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2