N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 787543
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: n1nc2c(n1C)ccc(C(=O)NCc1c(Oc3c(OC)cccc3)nccc1)c2
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C21H19N5O3/c1-26-17-10-9-14(12-16(17)24-25-26)20(27)23-13-15-6-5-11-22-21(15)29-19-8-4-3-7-18(19)28-2/h3-12H,13H2,1-2H3,(H,23,27)
• InChIKey: QQDBIHNKRKPPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.36844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9430912
• LogD (pH = 7.4): 2.943148
• Log P: 2.9431489
• 摩尔折射率: 118.7224 cm^3
• 极化性: 41.748444 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.98
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6