N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

• ChemBase编号: 509523
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(CCN(C1CN(CC1)C)C)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N(CCOc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C20H33N3O2/c1-16-6-7-17(2)19(14-16)25-13-12-23(5)20(24)9-11-22(4)18-8-10-21(3)15-18/h6-7,14,18H,8-13,15H2,1-5H3
• InChIKey: AMNSPVSTMAVFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-[methyl(1-methylpyrrolidin-3-yl)amino]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5375473
• LogD (pH = 7.4): -0.08766753
• Log P: 2.1833138
• 摩尔折射率: 103.608 cm^3
• 极化性: 40.17062 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -5.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8