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

• ChemBase编号: 532215
• 分子式: C18H22FN5O2S
• 平均质量: 391.4629832
• 单一同位素质量: 391.14782419
• SMILES: c1(nnn(c1)CCN(C(=O)c1cc(c(cc1)C)F)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)F)C)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H22FN5O2S/c1-13-3-4-14(11-15(13)19)17(25)22(2)5-6-24-12-16(20-21-24)18(26)23-7-9-27-10-8-23/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: KPBQRMPTCHQVCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8210679
• LogD (pH = 7.4): 1.8210682
• Log P: 1.8210682
• 摩尔折射率: 115.3967 cm^3
• 极化性: 38.280956 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5