2-(1H-imidazol-2-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide

• ChemBase编号: 570311
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]ccn1)C1CCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O/c1-24(19-12-6-8-15-7-2-3-9-16(15)19)21(25)18-11-5-4-10-17(18)20-22-13-14-23-20/h2-5,7,9-11,13-14,19H,6,8,12H2,1H3,(H,22,23)
• InChIKey: ADKNPECEEDYTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.354245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.325254
• LogD (pH = 7.4): 3.8718703
• Log P: 3.8908045
• 摩尔折射率: 109.7806 cm^3
• 极化性: 38.25781 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3