N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 468892
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C25H26N2O2/c1-16-14-26-23(17(2)25(16)29)15-27-24(28)13-22-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22/h3-10,14,22H,11-13,15H2,1-2H3,(H,26,29)(H,27,28)
• InChIKey: UTXUIUAFXYTJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-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-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-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]cyclohepten-5-yl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.792575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7647176
• LogD (pH = 7.4): 4.767574
• Log P: 4.767786
• 摩尔折射率: 115.6061 cm^3
• 极化性: 44.13134 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.42
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4