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

• ChemBase编号: 453417
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)Nc2c(cc(C(=O)NC)cc2)C)CC1
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-15-6-4-5-7-20(15)26-11-10-17(14-26)13-24-22(28)25-19-9-8-18(12-16(19)2)21(27)23-3/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,23,27)(H2,24,25,28)
• InChIKey: LDSJDMSMFDEQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101089
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9567082
• LogD (pH = 7.4): 3.174145
• Log P: 3.177761
• 摩尔折射率: 114.6197 cm^3
• 极化性: 41.916504 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 3.02
• LOG S: -4.55
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5