3-methoxy-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 698638
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N1CC(CC1)OC)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: COC1CCN(C1)C(=O)Nc1ccccc1Oc1ccccc1OC
• InChI: InChI=1S/C19H22N2O4/c1-23-14-11-12-21(13-14)19(22)20-15-7-3-4-8-16(15)25-18-10-6-5-9-17(18)24-2/h3-10,14H,11-13H2,1-2H3,(H,20,22)
• InChIKey: SJDVZNAUIHUPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-methoxy-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-methoxy-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5686047
• LogD (pH = 7.4): 2.5685866
• Log P: 2.568605
• 摩尔折射率: 95.7052 cm^3
• 极化性: 36.52609 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5