N-[3-(3,4-dimethylphenoxy)propyl]-N,1-dimethylpyrrolidine-3-carboxamide

• ChemBase编号: 793094
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)N(CCCOc2cc(c(cc2)C)C)C)CN(CC1)C
• Canonical SMILES: CN1CCC(C1)C(=O)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H28N2O2/c1-14-6-7-17(12-15(14)2)22-11-5-9-20(4)18(21)16-8-10-19(3)13-16/h6-7,12,16H,5,8-11,13H2,1-4H3
• InChIKey: KOFVKQQQGZYTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N,1-dimethylpyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N,1-dimethylpyrrolidine-3-carboxamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N,1-dimethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9649904
• LogD (pH = 7.4): 0.4894617
• Log P: 2.3458805
• 摩尔折射率: 90.7306 cm^3
• 极化性: 34.95693 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6