N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 656502
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12nn(nc1cccc2NC(=O)N1CCN(CC1)CCOc1ccccc1)C
• Canonical SMILES: Cn1nc2c(n1)cccc2NC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-24-22-18-9-5-8-17(19(18)23-24)21-20(27)26-12-10-25(11-13-26)14-15-28-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,21,27)
• InChIKey: ZWLVRTUCSPISDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-methyl-1,2,3-benzotriazol-4-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
• 别名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.394018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1633307
• LogD (pH = 7.4): 2.2600698
• Log P: 2.3292694
• 摩尔折射率: 119.5316 cm^3
• 极化性: 41.820976 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5