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

• ChemBase编号: 504496
• 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)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H21N3O/c1-23(20-8-4-6-16-5-2-3-7-19(16)20)21(25)17-9-11-18(12-10-17)24-14-13-22-15-24/h2-3,5,7,9-15,20H,4,6,8H2,1H3
• InChIKey: YMHCFTKLELNPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2723308
• LogD (pH = 7.4): 3.7151198
• Log P: 3.7476687
• 摩尔折射率: 109.6726 cm^3
• 极化性: 38.259716 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3