2-(4-propanoylphenoxy)-N-[4-(pyrrolidin-1-yl)butyl]acetamide

• ChemBase编号: 535744
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CCCCNC(=O)COc2ccc(C(=O)CC)cc2)CCCC1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCCCN1CCCC1
• InChI: InChI=1S/C19H28N2O3/c1-2-18(22)16-7-9-17(10-8-16)24-15-19(23)20-11-3-4-12-21-13-5-6-14-21/h7-10H,2-6,11-15H2,1H3,(H,20,23)
• InChIKey: OPPZUVVNPNQUHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-propanoylphenoxy)-N-[4-(pyrrolidin-1-yl)butyl]acetamide
• IUPAC传统名: 2-(4-propanoylphenoxy)-N-[4-(pyrrolidin-1-yl)butyl]acetamide
• 别名: 2-(4-propionylphenoxy)-N-(4-pyrrolidin-1-ylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.044373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.471412
• LogD (pH = 7.4): -0.4283229
• Log P: 1.970239
• 摩尔折射率: 95.4245 cm^3
• 极化性: 37.00053 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10