3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(pyrrolidin-1-yl)butyl]benzamide

• ChemBase编号: 570588
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(c1cc(OCC(=C)C)ccc1)NCCCCN1CCCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCCCN1CCCC1
• InChI: InChI=1S/C19H28N2O2/c1-16(2)15-23-18-9-7-8-17(14-18)19(22)20-10-3-4-11-21-12-5-6-13-21/h7-9,14H,1,3-6,10-13,15H2,2H3,(H,20,22)
• InChIKey: FSRLZSUMDYGINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• IUPAC传统名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• 别名: 3-[(2-methylprop-2-en-1-yl)oxy]-N-(4-pyrrolidin-1-ylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.600664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5753848
• LogD (pH = 7.4): 0.4677046
• Log P: 2.8662665
• 摩尔折射率: 95.0111 cm^3
• 极化性: 36.49536 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9