4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 564109
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1ccc(cc1)N(C)C)OC
• InChI: InChI=1S/C21H26N2O3/c1-22(2)17-7-5-15(6-8-17)21(24)23-12-11-16(14-23)19-13-18(25-3)9-10-20(19)26-4/h5-10,13,16H,11-12,14H2,1-4H3
• InChIKey: FQJDIWBBPRKCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9645278
• LogD (pH = 7.4): 2.9684634
• Log P: 2.9685137
• 摩尔折射率: 104.3924 cm^3
• 极化性: 39.243984 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5