N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase编号: 855481
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)Cn1nnc2c(c1=O)cccc2)Cc1ccco1)C)C
• InChI: InChI=1S/C19H22N4O3/c1-13(2)14(3)22(11-15-7-6-10-26-15)18(24)12-23-19(25)16-8-4-5-9-17(16)20-21-23/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: QVLSEGMBSWFULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.454119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.576651
• LogD (pH = 7.4): 3.576651
• Log P: 3.576651
• 摩尔折射率: 100.9445 cm^3
• 极化性: 36.528698 Å^3
• 极化表面积: 78.48 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: 3.23
• LOG S: -4.54
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6