1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 776040
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12nn(nc1cccc2NC(=O)N(CCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(CCN(C(=O)Nc2cccc3c2nn(n3)C)C)ccc1OC
• InChI: InChI=1S/C19H23N5O3/c1-23(11-10-13-8-9-16(26-3)17(12-13)27-4)19(25)20-14-6-5-7-15-18(14)22-24(2)21-15/h5-9,12H,10-11H2,1-4H3,(H,20,25)
• InChIKey: FTELNJYAOOSANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.416873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.535891
• LogD (pH = 7.4): 2.5358522
• Log P: 2.535892
• 摩尔折射率: 115.2233 cm^3
• 极化性: 39.858086 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6