3-(1H-1,2,3-benzotriazol-1-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpropanamide

• ChemBase编号: 488609
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1nc2c(n1CCC(=O)N(CCOc1cc(cc(c1)C)C)C)cccc2
• Canonical SMILES: Cc1cc(OCCN(C(=O)CCn2nnc3c2cccc3)C)cc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-12-16(2)14-17(13-15)26-11-10-23(3)20(25)8-9-24-19-7-5-4-6-18(19)21-22-24/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: IPNXXPDSGSHQRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.451252
• LogD (pH = 7.4): 3.451256
• Log P: 3.4512563
• 摩尔折射率: 112.3083 cm^3
• 极化性: 39.831448 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.31
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7