1-cyclopropyl-N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 431415
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(C(=O)N(CCCOc2c(cc(cc2)C)C)C)C1)C1CC1
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C20H28N2O3/c1-14-5-8-18(15(2)11-14)25-10-4-9-21(3)20(24)16-12-19(23)22(13-16)17-6-7-17/h5,8,11,16-17H,4,6-7,9-10,12-13H2,1-3H3
• InChIKey: GRPUEELHLAIQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8595448
• LogD (pH = 7.4): 1.8595449
• Log P: 1.8595449
• 摩尔折射率: 97.5673 cm^3
• 极化性: 37.596134 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7