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

• ChemBase编号: 627054
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c(Oc3c(OC)cccc3)nccc1)c2
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H17N5O3/c1-27-17-6-2-3-7-18(17)28-20-14(5-4-10-21-20)12-22-19(26)13-8-9-15-16(11-13)24-25-23-15/h2-11H,12H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: MAYBVBJWUYCGSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.215044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.818599
• LogD (pH = 7.4): 2.7592301
• Log P: 2.8194726
• 摩尔折射率: 103.5064 cm^3
• 极化性: 39.98767 Å^3
• 极化表面积: 102.02 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: 2
• Log P: 1.39
• LOG S: -3.12
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6