3-({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 678790
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(C(=O)NC)C(N(Cc1c(OC2CCCC2)cccc1)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccccc1OC1CCCC1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14(12-18(21)19-2)20(3)13-15-8-4-7-11-17(15)22-16-9-5-6-10-16/h4,7-8,11,14,16H,5-6,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: YIXOKLPLRSGJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• IUPAC传统名: 3-({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)-N-methylbutanamide
• 别名: 3-[[2-(cyclopentyloxy)benzyl](methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.759538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22796139
• LogD (pH = 7.4): 1.5205795
• Log P: 2.6599777
• 摩尔折射率: 89.3988 cm^3
• 极化性: 35.108788 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7