N-{3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

• ChemBase编号: 517968
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(CN2CCCC2)c(ccc(c1)Oc1cc(NC(=O)C)ccc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)Oc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-15(23)21-17-6-5-7-18(13-17)25-19-8-9-20(24-2)16(12-19)14-22-10-3-4-11-22/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: VTLWXGWOAAAAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• IUPAC传统名: N-{3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• 别名: N-{3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.915465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24826476
• LogD (pH = 7.4): 2.022321
• Log P: 2.9007664
• 摩尔折射率: 99.7087 cm^3
• 极化性: 38.05227 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6