N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase编号: 338445
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2S/c1-4-13(16-18-10(2)11(3)25-16)19-15(23)9-22-17(24)12-7-5-6-8-14(12)20-21-22/h5-8,13H,4,9H2,1-3H3,(H,19,23)
• InChIKey: VOSQBGQOWQYTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.22114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2318146
• LogD (pH = 7.4): 3.2323148
• Log P: 3.232327
• 摩尔折射率: 98.695 cm^3
• 极化性: 35.475613 Å^3
• 极化表面积: 87.02 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: 2.84
• LOG S: -4.23
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5