N,N-dimethyl-2-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide

• ChemBase编号: 770085
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1(nnc(c1)c1c(ccs1)C)C(C(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(C(n1nnc(c1)c1sccc1C)c1ccccc1)N(C)C
• InChI: InChI=1S/C17H18N4OS/c1-12-9-10-23-16(12)14-11-21(19-18-14)15(17(22)20(2)3)13-7-5-4-6-8-13/h4-11,15H,1-3H3
• InChIKey: JOKYVOIVXVHOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]-2-phenylacetamide
• 别名: N,N-dimethyl-2-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.398697
• LogD (pH = 7.4): 3.3986974
• Log P: 3.3986974
• 摩尔折射率: 102.0718 cm^3
• 极化性: 35.798885 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4