1-(2-methoxyethyl)-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 679170
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(C1CN(CC1)CCOC)Nc1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: COCCN1CCC(C1)C(=O)Nc1cccc(c1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-13-12-25-11-10-18(16-25)22(27)24-20-9-5-8-19(15-20)23-21(26)14-17-6-3-2-4-7-17/h2-9,15,18H,10-14,16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ONFJMJAEQDXAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[3-(2-phenylacetamido)phenyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-{3-[(phenylacetyl)amino]phenyl}pyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.79

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.396966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7766147
• LogD (pH = 7.4): 0.8075703
• Log P: 2.4339955
• 摩尔折射率: 112.5207 cm^3
• 极化性: 42.218273 Å^3
• 极化表面积: 70.67 Å^2