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

• ChemBase编号: 565811
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(NCC(N1CCOCC1)CC)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-17(21-9-11-23-12-10-21)13-20-19(22)16-5-7-18(8-6-16)24-14-15(2)3/h5-8,17H,2,4,9-14H2,1,3H3,(H,20,22)
• InChIKey: ABXKUEIUPHISRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4554476
• LogD (pH = 7.4): 2.5373375
• Log P: 2.6037436
• 摩尔折射率: 95.9774 cm^3
• 极化性: 37.180923 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.47
• LOG S: -4.59
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8