2-methoxy-N,N-dimethyl-5-[(methylcarbamoyl)amino]benzamide

• ChemBase编号: 826364
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NC)OC
• Canonical SMILES: CNC(=O)Nc1ccc(c(c1)C(=O)N(C)C)OC
• InChI: InChI=1S/C12H17N3O3/c1-13-12(17)14-8-5-6-10(18-4)9(7-8)11(16)15(2)3/h5-7H,1-4H3,(H2,13,14,17)
• InChIKey: AQTWQQDHSFJNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-[(methylcarbamoyl)amino]benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-[(methylcarbamoyl)amino]benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-{[(methylamino)carbonyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.858454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24140783
• LogD (pH = 7.4): 0.24140774
• Log P: 0.24140787
• 摩尔折射率: 69.8294 cm^3
• 极化性: 25.421734 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3