N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)butanediamide

• ChemBase编号: 839402
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1nc2c(n1CCNC(=O)CCC(=O)Nc1cc(ccc1)CC)cccc2
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-2-15-6-5-7-16(14-15)22-20(27)11-10-19(26)21-12-13-25-18-9-4-3-8-17(18)23-24-25/h3-9,14H,2,10-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: LBVQKVFWYKPRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)butanediamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)succinamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-(3-ethylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.163258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6639717
• LogD (pH = 7.4): 2.6639757
• Log P: 2.6639757
• 摩尔折射率: 115.4805 cm^3
• 极化性: 40.422462 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.42
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8