2-methoxy-N,N-dimethyl-5-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 860086
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCc1n(cnn1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCc1nncn1C
• InChI: InChI=1S/C16H22N6O3/c1-21(2)15(23)12-9-11(5-6-13(12)25-4)19-16(24)17-8-7-14-20-18-10-22(14)3/h5-6,9-10H,7-8H2,1-4H3,(H2,17,19,24)
• InChIKey: SRMFHLHLFHKFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N,N-dimethyl-5-({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N,N-dimethyl-5-({[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N,N-dimethyl-5-[({[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.828142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57935625
• LogD (pH = 7.4): -0.57918775
• Log P: -0.5791854
• 摩尔折射率: 96.5361 cm^3
• 极化性: 34.586834 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.32
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6