1-tert-butyl-N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 690176
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CC(C(=O)N(CCCOc2ccc(Cl)cc2)C)C1)C(C)(C)C
• Canonical SMILES: Clc1ccc(cc1)OCCCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C19H27ClN2O3/c1-19(2,3)22-13-14(12-17(22)23)18(24)21(4)10-5-11-25-16-8-6-15(20)7-9-16/h6-9,14H,5,10-13H2,1-4H3
• InChIKey: JVTBWOBGWJKCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[3-(4-chlorophenoxy)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): 2.0251417
• LogD (pH = 7.4): 2.025142
• Log P: 2.025142
• 摩尔折射率: 98.8841 cm^3
• 极化性: 38.51319 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: 2.64
• LOG S: -4.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7