N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 775353
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)CN1CCCC1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CN1CCCC1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-15(2)14-22-17-9-5-4-8-16(17)12-19(3)18(21)13-20-10-6-7-11-20/h4-5,8-9,15H,6-7,10-14H2,1-3H3
• InChIKey: GQONKWCCWQXWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13646762
• LogD (pH = 7.4): 1.889688
• Log P: 2.5254648
• 摩尔折射率: 90.0493 cm^3
• 极化性: 35.108887 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.6
• LOG S: -4.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7