3-{[(2-methoxy-6-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 466161
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1c(C)cccc1OC)C)C
• InChI: InChI=1S/C15H23N3O3/c1-10-7-6-8-12(21-5)14(10)17-15(20)18(4)11(2)9-13(19)16-3/h6-8,11H,9H2,1-5H3,(H,16,19)(H,17,20)
• InChIKey: QZMWZBPSHVHCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-6-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(2-methoxy-6-methylphenyl)carbamoyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[{[(2-methoxy-6-methylphenyl)amino]carbonyl}(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 11.986752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2288172
• LogD (pH = 7.4): 1.2288067
• Log P: 1.2288175
• 摩尔折射率: 82.8172 cm^3
• 极化性: 31.061403 Å^3
• 极化表面积: 70.67 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: 0.73
• LOG S: -1.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5