N-{4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

• ChemBase编号: 587334
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(Oc2ccc(NC(=O)C)cc2)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(cc1)NC(=O)C)CN1CCCC1
• InChI: InChI=1S/C20H24N2O3/c1-15(23)21-17-6-8-18(9-7-17)25-20-13-16(5-10-19(20)24-2)14-22-11-3-4-12-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: FBWCAECDIGJRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• IUPAC传统名: N-{4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• 别名: N-{4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.801969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06532007
• LogD (pH = 7.4): 1.8240085
• Log P: 2.9007664
• 摩尔折射率: 99.7087 cm^3
• 极化性: 38.053604 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: 1.82
• LOG S: -3.24
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6