3-(dimethylamino)-N-[4-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 776803
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1ccc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)NC(=O)N1CCC(C1)N(C)C
• InChI: InChI=1S/C20H25N3O3/c1-22(2)16-12-13-23(14-16)20(24)21-15-8-10-17(11-9-15)26-19-7-5-4-6-18(19)25-3/h4-11,16H,12-14H2,1-3H3,(H,21,24)
• InChIKey: RUWYGWJLIZMONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[4-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(dimethylamino)-N-[4-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(dimethylamino)-N-[4-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• 极化性: 39.192368 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.865661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46103206
• LogD (pH = 7.4): 1.209839
• Log P: 2.6342251
• 摩尔折射率: 102.6808 cm^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.55