4-hydroxy-N-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

• ChemBase编号: 706270
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(nnn(c1)CCN(C(=O)c1ccc(cc1)O)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)O)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H21N5O3S/c1-20(16(24)13-2-4-14(23)5-3-13)6-7-22-12-15(18-19-22)17(25)21-8-10-26-11-9-21/h2-5,12,23H,6-11H2,1H3
• InChIKey: LHCGUZGFTUXILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}benzamide
• 别名: 4-hydroxy-N-methyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.4636755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86091036
• LogD (pH = 7.4): 0.8256458
• Log P: 0.8613795
• 摩尔折射率: 112.12 cm^3
• 极化性: 37.432575 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.24
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5