2-[4-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 448078
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(ncnn1CC)C(NCc1ccc(OCC(=O)N2CCOCC2)cc1)C
• Canonical SMILES: CCn1ncnc1C(NCc1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H27N5O3/c1-3-24-19(21-14-22-24)15(2)20-12-16-4-6-17(7-5-16)27-13-18(25)23-8-10-26-11-9-23/h4-7,14-15,20H,3,8-13H2,1-2H3
• InChIKey: IPDNMZHMBPQAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[4-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-1-(morpholin-4-yl)ethanone
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.544203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8351096
• LogD (pH = 7.4): 0.5714726
• Log P: 0.7383679
• 摩尔折射率: 113.8035 cm^3
• 极化性: 39.41579 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8