N-[2-(2,5-dimethylphenoxy)ethyl]-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 777443
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1nc2c(n1C)ccc(C(=O)N(CCOc1c(ccc(c1)C)C)C)c2
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)c1ccc2c(c1)nnn2C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-5-6-14(2)18(11-13)25-10-9-22(3)19(24)15-7-8-17-16(12-15)20-21-23(17)4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: COZVGOKLZLOUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N,1-dimethyl-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N,1-dimethyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3938422
• LogD (pH = 7.4): 3.393843
• Log P: 3.393843
• 摩尔折射率: 108.7805 cm^3
• 极化性: 37.690666 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.34
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5