3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 431896
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N(CC1CN(CC1)C)CC)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(CC1CCN(C1)C)CC
• InChI: InChI=1S/C20H30N2O3/c1-5-12-25-18-9-8-17(13-19(18)24-7-3)20(23)22(6-2)15-16-10-11-21(4)14-16/h5,8-9,13,16H,1,6-7,10-12,14-15H2,2-4H3
• InChIKey: QIULLFZPFBXHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.67409456
• LogD (pH = 7.4): 0.954416
• Log P: 2.4851563
• 摩尔折射率: 102.0854 cm^3
• 极化性: 39.007797 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.68
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9