N-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

• ChemBase编号: 386044
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(Oc2cc(NC(=O)C)ccc2)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1cccc(c1)NC(=O)C)CN1CCCC1
• InChI: InChI=1S/C20H24N2O3/c1-15(23)21-17-6-5-7-18(13-17)25-20-12-16(8-9-19(20)24-2)14-22-10-3-4-11-22/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: GEMXLQGGQLUQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• IUPAC传统名: N-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide
• 别名: N-{3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.913798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.071503475
• LogD (pH = 7.4): 1.8311968
• Log P: 2.9007664
• 摩尔折射率: 99.7087 cm^3
• 极化性: 38.05428 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: 2.1
• LOG S: -3.48
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6