N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 589540
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1ccc(OCC(=C)C)cc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H25N3O2/c1-15(2)14-24-17-9-7-16(8-10-17)19(23)22(4)12-5-6-18-20-11-13-21(18)3/h7-11,13H,1,5-6,12,14H2,2-4H3
• InChIKey: PESCPPSFBFRSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-[(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): 1.7831358
• LogD (pH = 7.4): 2.4781463
• Log P: 2.5166976
• 摩尔折射率: 96.0832 cm^3
• 极化性: 36.492893 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.09
• LOG S: -3.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8