2-[3-(4-tert-butylphenoxymethyl)-5-(morpholin-2-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 507738
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(n(nc1COc1ccc(C(C)(C)C)cc1)CCO)CC1OCCNC1
• Canonical SMILES: OCCn1nc(nc1CC1CNCCO1)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H30N4O3/c1-20(2,3)15-4-6-16(7-5-15)27-14-18-22-19(24(23-18)9-10-25)12-17-13-21-8-11-26-17/h4-7,17,21,25H,8-14H2,1-3H3
• InChIKey: YTMSRVVIFQQZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-tert-butylphenoxymethyl)-5-(morpholin-2-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-tert-butylphenoxymethyl)-5-(morpholin-2-ylmethyl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-[(4-tert-butylphenoxy)methyl]-5-(morpholin-2-ylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383848
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43972567
• LogD (pH = 7.4): 1.3112481
• Log P: 2.2198212
• 摩尔折射率: 115.6993 cm^3
• 极化性: 40.498722 Å^3
• 极化表面积: 81.43 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: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.96
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8