N,4-dimethyl-3-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 649729
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1C)NCC1(COC1)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C15H21N3O3/c1-10-4-5-11(13(19)16-3)6-12(10)18-14(20)17-7-15(2)8-21-9-15/h4-6H,7-9H2,1-3H3,(H,16,19)(H2,17,18,20)
• InChIKey: UMJTZNSTYCEWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.371839
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9112895
• LogD (pH = 7.4): 0.91128933
• Log P: 0.91128975
• 摩尔折射率: 81.6923 cm^3
• 极化性: 30.143204 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.9
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4