1-cyclopentyl-N-methyl-N-[3-(3-methylphenoxy)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 417640
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CC(C(=O)N(CCCOc2cc(ccc2)C)C)C1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)OCCCN(C(=O)C1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H30N2O3/c1-16-7-5-10-19(13-16)26-12-6-11-22(2)21(25)17-14-20(24)23(15-17)18-8-3-4-9-18/h5,7,10,13,17-18H,3-4,6,8-9,11-12,14-15H2,1-2H3
• InChIKey: NCPUGYIDXGHNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[3-(3-methylphenoxy)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[3-(3-methylphenoxy)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[3-(3-methylphenoxy)propyl]-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): 2.2352607
• LogD (pH = 7.4): 2.235261
• Log P: 2.235261
• 摩尔折射率: 101.7281 cm^3
• 极化性: 39.51227 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: 2.68
• LOG S: -4.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7