N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 683611
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C19H23N3O2/c1-15(2)11-24-17-5-3-16(4-6-17)18(23)21-12-19(7-8-19)13-22-10-9-20-14-22/h3-6,9-10,14H,1,7-8,11-13H2,2H3,(H,21,23)
• InChIKey: VNGUYBUTRKWORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.053819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8069971
• LogD (pH = 7.4): 2.2712471
• Log P: 2.3393378
• 摩尔折射率: 93.704 cm^3
• 极化性: 35.84559 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.07
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8