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

• ChemBase编号: 414667
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1C)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)N)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-15-5-3-4-6-19(15)18-9-11-26(14-18)12-10-24-22(28)25-20-13-17(21(23)27)8-7-16(20)2/h3-8,13,18H,9-12,14H2,1-2H3,(H2,23,27)(H2,24,25,28)
• InChIKey: RGZFPDLBWVSHGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.351598
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.02950396
• LogD (pH = 7.4): 1.7082671
• Log P: 2.9017885
• 摩尔折射率: 113.7819 cm^3
• 极化性: 42.224243 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.1
• LOG S: -4.62
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6