N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 629467
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1nc2c(n1CCNC(=O)c1c(c(cc(c1C)C)C)C)cccc2
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N4O/c1-12-11-13(2)15(4)18(14(12)3)19(24)20-9-10-23-17-8-6-5-7-16(17)21-22-23/h5-8,11H,9-10H2,1-4H3,(H,20,24)
• InChIKey: ZSGROVXSWHUOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.752678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3546767
• LogD (pH = 7.4): 4.354681
• Log P: 4.354681
• 摩尔折射率: 107.503 cm^3
• 极化性: 36.947723 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.4
• LOG S: -4.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4