2-methoxy-N,N-dimethyl-5-({[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 429665
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCc1n(ccn1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCc1nccn1C
• InChI: InChI=1S/C16H21N5O3/c1-20(2)15(22)12-9-11(5-6-13(12)24-4)19-16(23)18-10-14-17-7-8-21(14)3/h5-9H,10H2,1-4H3,(H2,18,19,23)
• InChIKey: IHBNBBZTJNMBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({[(1-methylimidazol-2-yl)methyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-[({[(1-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.773324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4071585
• LogD (pH = 7.4): 0.12638709
• Log P: 0.14425349
• 摩尔折射率: 91.6205 cm^3
• 极化性: 33.59671 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.47
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5