N-[3-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 785201
• 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)CNC(Cc1cc(c(cc1)O)OC)C)N1CCCC1
• Canonical SMILES: COc1cc(ccc1O)CC(NCc1cc(NC(=O)C)cc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H31N3O4/c1-16(10-18-6-7-22(29)23(13-18)31-3)25-15-19-11-20(14-21(12-19)26-17(2)28)24(30)27-8-4-5-9-27/h6-7,11-14,16,25,29H,4-5,8-10,15H2,1-3H3,(H,26,28)
• InChIKey: KFIWQSCCUACVSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• 别名: N-[3-({[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.249326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5914394
• LogD (pH = 7.4): 0.8869976
• Log P: 2.2003396
• 摩尔折射率: 122.8123 cm^3
• 极化性: 46.207195 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.68
• LOG S: -3.75
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7