2-[(2-methylprop-2-en-1-yl)oxy]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 768170
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H26N2O3/c1-17(2)16-27-21-8-4-3-7-20(21)22(25)24(15-19-6-5-13-26-19)14-18-9-11-23-12-10-18/h3-4,7-12,19H,1,5-6,13-16H2,2H3
• InChIKey: IOCLNUSXARSGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9039674
• LogD (pH = 7.4): 3.0119483
• Log P: 3.0135677
• 摩尔折射率: 105.5481 cm^3
• 极化性: 40.66587 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.49
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8