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

• ChemBase编号: 791488
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(n(nc(n1)CC(=O)N)c1ccc(cc1)OC)CC1OCCNC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CC1CNCCO1)CC(=O)N
• InChI: InChI=1S/C16H21N5O3/c1-23-12-4-2-11(3-5-12)21-16(8-13-10-18-6-7-24-13)19-15(20-21)9-14(17)22/h2-5,13,18H,6-10H2,1H3,(H2,17,22)
• InChIKey: QERODQJTUWBERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3198164
• LogD (pH = 7.4): -0.56806993
• Log P: 0.33050385
• 摩尔折射率: 88.8668 cm^3
• 极化性: 34.566154 Å^3
• 极化表面积: 104.29 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: -0.67
• LOG S: -2.35
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6