2-{[1-(4-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 558706
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nn(c(n1)CC1OCCNC1)c1ccc(cc1)OC)c1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CC1CNCCO1)c1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-20-16(11-26-12)18-21-17(9-15-10-19-7-8-25-15)23(22-18)13-3-5-14(24-2)6-4-13/h3-6,11,15,19H,7-10H2,1-2H3
• InChIKey: LFFICBJSUNJPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-{[2-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 2-{[1-(4-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33494824
• LogD (pH = 7.4): 1.4170254
• Log P: 2.3125896
• 摩尔折射率: 110.7643 cm^3
• 极化性: 39.492546 Å^3
• 极化表面积: 74.09 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.37
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5