[(2,6-difluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 538591
• 分子式: C17H21F2N5OS
• 平均质量: 381.4433464
• 单一同位素质量: 381.14348776
• SMILES: c1(nnn(c1)CCN(Cc1c(F)cccc1F)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1c(F)cccc1F)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H21F2N5OS/c1-22(11-13-14(18)3-2-4-15(13)19)5-6-24-12-16(20-21-24)17(25)23-7-9-26-10-8-23/h2-4,12H,5-11H2,1H3
• InChIKey: WTAIYXVFKXIUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: [(2,6-difluorophenyl)methyl](methyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: (2,6-difluorobenzyl)methyl{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1416104
• LogD (pH = 7.4): 2.052196
• Log P: 2.093753
• 摩尔折射率: 110.2428 cm^3
• 极化性: 36.643948 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6