2-(3-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 650913
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(CC(c2c(c(OC)ccc2)OC)CC1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C21H26N2O4/c1-25-19-8-4-7-18(21(19)26-2)16-9-10-23(13-16)12-15-5-3-6-17(11-15)27-14-20(22)24/h3-8,11,16H,9-10,12-14H2,1-2H3,(H2,22,24)
• InChIKey: LYRSJRNXFJPEQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.523649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0948167
• LogD (pH = 7.4): 0.5660754
• Log P: 2.0172439
• 摩尔折射率: 104.0047 cm^3
• 极化性: 40.45126 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 8