N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 665074
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H23N3O2/c1-14(2)13-24-17-7-5-4-6-16(17)19(23)22(15-8-9-15)12-18-20-10-11-21(18)3/h4-7,10-11,15H,1,8-9,12-13H2,2-3H3
• InChIKey: PMDXFJJXCAXOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9081537
• LogD (pH = 7.4): 2.4389381
• Log P: 2.4565883
• 摩尔折射率: 93.84 cm^3
• 极化性: 35.765804 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.39
• LOG S: -3.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7