2-[1-(5-chloro-2-methoxyphenyl)-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 622444
• 分子式: C16H20ClN5O3
• 平均质量: 365.8147
• 单一同位素质量: 365.12546721
• SMILES: n1(c(nc(n1)CC(=O)N)CN1CCOCC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CN1CCOCC1)CC(=O)N)Cl
• InChI: InChI=1S/C16H20ClN5O3/c1-24-13-3-2-11(17)8-12(13)22-16(10-21-4-6-25-7-5-21)19-15(20-22)9-14(18)23/h2-3,8H,4-7,9-10H2,1H3,(H2,18,23)
• InChIKey: RWVWRLHAJZUUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(5-chloro-2-methoxyphenyl)-5-(morpholin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.067911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0106387
• LogD (pH = 7.4): 1.0506226
• Log P: 1.051157
• 摩尔折射率: 94.5967 cm^3
• 极化性: 36.551727 Å^3
• 极化表面积: 95.5 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: 1.05
• LOG S: -2.76
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6