{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 644464
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(ncc(s1)CN(Cc1n(cnn1)CCOC)C)c1c(C)cccc1
• Canonical SMILES: COCCn1cnnc1CN(Cc1cnc(s1)c1ccccc1C)C
• InChI: InChI=1S/C18H23N5OS/c1-14-6-4-5-7-16(14)18-19-10-15(25-18)11-22(2)12-17-21-20-13-23(17)8-9-24-3/h4-7,10,13H,8-9,11-12H2,1-3H3
• InChIKey: KGPIQEMDHJQPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: {[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl){[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• 别名: 1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6126521
• LogD (pH = 7.4): 2.1267407
• Log P: 2.139485
• 摩尔折射率: 112.7868 cm^3
• 极化性: 38.855453 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.32
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8