N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 736538
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C1(CC(=O)N(C(c2nocc2)C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H24N2O2/c1-16(22-13-14-27-24-22)25(2)23(26)15-21-19-9-5-3-7-17(19)11-12-18-8-4-6-10-20(18)21/h3-10,13-14,16,21H,11-12,15H2,1-2H3
• InChIKey: ZBSSPUWJLSNNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[1-(3-isoxazolyl)ethyl]-N-methylacetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.88
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.4191666
• LogD (pH = 7.4): 4.419167
• Log P: 4.419167
• 摩尔折射率: 106.5323 cm^3
• 极化性: 40.551346 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2