1-[(2-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 527527
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12nn(nc1cccc2NC(=O)N(Cc1c(OCC)cccc1)CCO)C
• Canonical SMILES: OCCN(C(=O)Nc1cccc2c1nn(n2)C)Cc1ccccc1OCC
• InChI: InChI=1S/C19H23N5O3/c1-3-27-17-10-5-4-7-14(17)13-24(11-12-25)19(26)20-15-8-6-9-16-18(15)22-23(2)21-16/h4-10,25H,3,11-13H2,1-2H3,(H,20,26)
• InChIKey: NLXCJMXDMQOQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.375012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.071607
• LogD (pH = 7.4): 2.0715642
• Log P: 2.0716078
• 摩尔折射率: 115.046 cm^3
• 极化性: 39.79894 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7