2-(4-methylphenoxy)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 736572
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(CNC(=O)COc2ccc(cc2)C)CC1)C(C)C
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)19-9-8-15(11-19)10-18-17(20)12-21-16-6-4-14(3)5-7-16/h4-7,13,15H,8-12H2,1-3H3,(H,18,20)
• InChIKey: AEESQCKBPAGZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenoxy)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(4-methylphenoxy)acetamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(4-methylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.493403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3239338
• LogD (pH = 7.4): -0.10764327
• Log P: 2.0814905
• 摩尔折射率: 85.1026 cm^3
• 极化性: 33.191235 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6