N-methyl-N-[(4-methyl-1H-imidazol-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: 468145
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C1(CC(=O)N(Cc2nc(c[nH]2)C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-16-14-24-22(25-16)15-26(2)23(27)13-21-19-9-5-3-7-17(19)11-12-18-8-4-6-10-20(18)21/h3-10,14,21H,11-13,15H2,1-2H3,(H,24,25)
• InChIKey: LBSWWOJLWOCQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-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-methyl-N-[(4-methyl-1H-imidazol-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][7]annulen-5-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8619664
• LogD (pH = 7.4): 3.471236
• Log P: 3.490452
• 摩尔折射率: 107.9919 cm^3
• 极化性: 41.320904 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4