N-(1-hydroxybutan-2-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 670198
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)Cn1nnc2c(c1=O)cccc2)Cc1cscc1)CO
• InChI: InChI=1S/C18H20N4O3S/c1-2-14(11-23)21(9-13-7-8-26-12-13)17(24)10-22-18(25)15-5-3-4-6-16(15)19-20-22/h3-8,12,14,23H,2,9-11H2,1H3
• InChIKey: BUPGYYYLILDRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.936113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8849635
• LogD (pH = 7.4): 2.8849635
• Log P: 2.8849635
• 摩尔折射率: 102.7315 cm^3
• 极化性: 37.12918 Å^3
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7