3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-{2-[2-(propan-2-yloxy)phenyl]ethyl}urea

• ChemBase编号: 857988
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1nc2c(n1C)ccc(c2)NC(=O)NCCc1c(OC(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCc1ccccc1OC(C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)26-18-7-5-4-6-14(18)10-11-20-19(25)21-15-8-9-17-16(12-15)22-23-24(17)3/h4-9,12-13H,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: OJGDBSJZDCIHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1-{2-[2-(propan-2-yloxy)phenyl]ethyl}urea
• IUPAC传统名: 1-[2-(2-isopropoxyphenyl)ethyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• 别名: N-[2-(2-isopropoxyphenyl)ethyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.985456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1816413
• LogD (pH = 7.4): 3.181644
• Log P: 3.1816452
• 摩尔折射率: 112.7087 cm^3
• 极化性: 39.17855 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.28
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6