2-methyl-3-{[methyl({[2-(2-methylpropoxy)phenyl]methyl})carbamoyl]amino}benzamide

• ChemBase编号: 613815
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1c(c(C(=O)N)ccc1)C)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)Nc1cccc(c1C)C(=O)N)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14(2)13-27-19-11-6-5-8-16(19)12-24(4)21(26)23-18-10-7-9-17(15(18)3)20(22)25/h5-11,14H,12-13H2,1-4H3,(H2,22,25)(H,23,26)
• InChIKey: HVSLOAXWHGLSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[methyl({[2-(2-methylpropoxy)phenyl]methyl})carbamoyl]amino}benzamide
• IUPAC传统名: 2-methyl-3-{[methyl({[2-(2-methylpropoxy)phenyl]methyl})carbamoyl]amino}benzamide
• 别名: 3-({[(2-isobutoxybenzyl)(methyl)amino]carbonyl}amino)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.251213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.499929
• LogD (pH = 7.4): 3.499929
• Log P: 3.4999294
• 摩尔折射率: 108.3307 cm^3
• 极化性: 40.414806 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.79
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7