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

• ChemBase编号: 600372
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCCSc1[nH]nnc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H20N6O3S/c1-21(2)14(22)11-8-10(4-5-12(11)24-3)18-15(23)16-6-7-25-13-9-17-20-19-13/h4-5,8-9H,6-7H2,1-3H3,(H2,16,18,23)(H,17,19,20)
• InChIKey: BQWSKVPYHJJDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638747
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42061576
• LogD (pH = 7.4): 0.20470297
• Log P: 0.42425963
• 摩尔折射率: 98.1782 cm^3
• 极化性: 35.894352 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.32
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7