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

• ChemBase编号: 452803
• 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)NCCCn1nncc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCCCn1nncc1
• InChI: InChI=1S/C16H22N6O3/c1-21(2)15(23)13-11-12(5-6-14(13)25-3)19-16(24)17-7-4-9-22-10-8-18-20-22/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,17,19,24)
• InChIKey: NMMAVVARSLFWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15006505
• LogD (pH = 7.4): 0.15007246
• Log P: 0.15007271
• 摩尔折射率: 106.0442 cm^3
• 极化性: 34.660263 Å^3
• 极化表面积: 101.38 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: 2
• Log P: -0.4
• LOG S: -2.69
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7