N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 744062
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H23N3O2/c1-14(2)13-26-18-10-5-4-8-16(18)21(25)22-12-11-19-23-17-9-6-7-15(3)20(17)24-19/h4-10H,1,11-13H2,2-3H3,(H,22,25)(H,23,24)
• InChIKey: KMTGTNCJAMZTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 12.183271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.164074
• LogD (pH = 7.4): 3.6844568
• Log P: 3.698834
• 摩尔折射率: 102.5317 cm^3
• 极化性: 40.33843 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.12
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7