3-(1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-(propan-2-yl)formamido)propanamide

• ChemBase编号: 854775
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N(CCC(=O)N)C(C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N(C(C)C)CCC(=O)N
• InChI: InChI=1S/C17H24N2O3/c1-12(2)11-22-15-7-5-14(6-8-15)17(21)19(13(3)4)10-9-16(18)20/h5-8,13H,1,9-11H2,2-4H3,(H2,18,20)
• InChIKey: AGBIHQFANTZKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-(propan-2-yl)formamido)propanamide
• IUPAC传统名: 3-(N-isopropyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-isopropyl-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 15.884717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7696143
• LogD (pH = 7.4): 1.7696145
• Log P: 1.7696145
• 摩尔折射率: 86.6113 cm^3
• 极化性: 33.21885 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 2.28
• LOG S: -3.37
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 8