3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 536481
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCN1CCOCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C17H24N2O3/c1-14(2)13-22-16-5-3-4-15(12-16)17(20)18-6-7-19-8-10-21-11-9-19/h3-5,12H,1,6-11,13H2,2H3,(H,18,20)
• InChIKey: OWJNDCWQGHDONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-(2-morpholin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.582962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0368136
• LogD (pH = 7.4): 1.6472421
• Log P: 1.664646
• 摩尔折射率: 87.0346 cm^3
• 极化性: 33.499332 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7