N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-3-{[(4-methylphenyl)methyl]amino}benzamide

• ChemBase编号: 536958
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CN(CC1)CCOC)C)c1cc(NCc2ccc(cc2)C)ccc1
• Canonical SMILES: COCCN1CCC(C1)CN(C(=O)c1cccc(c1)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C24H33N3O2/c1-19-7-9-20(10-8-19)16-25-23-6-4-5-22(15-23)24(28)26(2)17-21-11-12-27(18-21)13-14-29-3/h4-10,15,21,25H,11-14,16-18H2,1-3H3
• InChIKey: WASDEVFGMMTJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-3-{[(4-methylphenyl)methyl]amino}benzamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-3-{[(4-methylphenyl)methyl]amino}benzamide
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-3-[(4-methylbenzyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14994153
• LogD (pH = 7.4): 1.4737878
• Log P: 3.0193303
• 摩尔折射率: 121.3902 cm^3
• 极化性: 45.570385 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9