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

• ChemBase编号: 503932
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(N(Cc1cnccc1)CCCn1cncc1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(Cc1cccnc1)CCCn1cncc1
• InChI: InChI=1S/C23H26N4O2/c1-19(2)17-29-22-8-3-7-21(14-22)23(28)27(16-20-6-4-9-24-15-20)12-5-11-26-13-10-25-18-26/h3-4,6-10,13-15,18H,1,5,11-12,16-17H2,2H3
• InChIKey: MQSRJFJKIRBOAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9567655
• LogD (pH = 7.4): 2.4921908
• Log P: 2.5618653
• 摩尔折射率: 114.0993 cm^3
• 极化性: 43.427013 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.31
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10