N,N-dimethyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 627572
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)Nc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)Nc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C16H21N5O2/c1-11-9-17-14(18-11)10-21(4)16(23)19-13-7-5-6-12(8-13)15(22)20(2)3/h5-9H,10H2,1-4H3,(H,17,18)(H,19,23)
• InChIKey: PGLMYPWQOQANCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N-dimethyl-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide
• 别名: N,N-dimethyl-3-[({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.995906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19445345
• LogD (pH = 7.4): 0.4141242
• Log P: 0.43329492
• 摩尔折射率: 89.7488 cm^3
• 极化性: 32.893578 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.44
• LOG S: -2.43
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4