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

• ChemBase编号: 670115
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNC(Cc1ccc(cc1)OC)C)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CC(NCc1cc(NC(=O)C)cc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C24H31N3O3/c1-17(12-19-6-8-23(30-3)9-7-19)25-16-20-13-21(15-22(14-20)26-18(2)28)24(29)27-10-4-5-11-27/h6-9,13-15,17,25H,4-5,10-12,16H2,1-3H3,(H,26,28)
• InChIKey: BGVBNGQOIGHKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30195183
• LogD (pH = 7.4): 1.1551937
• Log P: 2.745133
• 摩尔折射率: 120.8314 cm^3
• 极化性: 45.59717 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7