4-methyl-N-{2-methyl-5-[2-(pyrrolidin-1-yl)propanamido]phenyl}benzamide

• ChemBase编号: 845897
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C)C(N1CCCC1)C
• Canonical SMILES: O=C(C(N1CCCC1)C)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-6-9-18(10-7-15)22(27)24-20-14-19(11-8-16(20)2)23-21(26)17(3)25-12-4-5-13-25/h6-11,14,17H,4-5,12-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: JQZJAFFQRGLYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-methyl-5-[2-(pyrrolidin-1-yl)propanamido]phenyl}benzamide
• IUPAC传统名: 4-methyl-N-{2-methyl-5-[2-(pyrrolidin-1-yl)propanamido]phenyl}benzamide
• 别名: 4-methyl-N-{2-methyl-5-[(2-pyrrolidin-1-ylpropanoyl)amino]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.362792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9982218
• LogD (pH = 7.4): 3.708263
• Log P: 4.195744
• 摩尔折射率: 112.0008 cm^3
• 极化性: 41.352673 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5