N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 736956
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N(C(=O)c1cc(OCC(=C)C)ccc1)(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H23N3O2/c1-14(2)13-24-17-6-4-5-15(11-17)19(23)22(16-7-8-16)12-18-20-9-10-21(18)3/h4-6,9-11,16H,1,7-8,12-13H2,2-3H3
• InChIKey: JDILMBSWPOYPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9081534
• LogD (pH = 7.4): 2.4389381
• Log P: 2.4565883
• 摩尔折射率: 93.84 cm^3
• 极化性: 35.763695 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 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