N-[3-({[(2,4-dimethoxy-3-methylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 371986
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1c(c(c(cc1)OC)C)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1C)OC)CNCc1cc(NC(=O)C)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N3O4/c1-16-22(30-3)8-7-19(23(16)31-4)15-25-14-18-11-20(13-21(12-18)26-17(2)28)24(29)27-9-5-6-10-27/h7-8,11-13,25H,5-6,9-10,14-15H2,1-4H3,(H,26,28)
• InChIKey: ZKGGPYZNFXJOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(2,4-dimethoxy-3-methylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[(2,4-dimethoxy-3-methylphenyl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• 别名: N-[3-{[(2,4-dimethoxy-3-methylbenzyl)amino]methyl}-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.91545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35924608
• LogD (pH = 7.4): 2.0074618
• Log P: 2.3956468
• 摩尔折射率: 123.162 cm^3
• 极化性: 46.276585 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.89
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6