3-(3-chloro-2-ethoxyphenyl)-1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]urea

• ChemBase编号: 757158
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)Nc1c(c(Cl)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1Cl)NC(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H21ClN2O3/c1-2-25-18-16(20)7-4-8-17(18)21-19(24)22(14-9-10-14)12-13-5-3-6-15(23)11-13/h3-8,11,14,23H,2,9-10,12H2,1H3,(H,21,24)
• InChIKey: BOZMYVIOTYBNSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-2-ethoxyphenyl)-1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]urea
• IUPAC传统名: 3-(3-chloro-2-ethoxyphenyl)-1-cyclopropyl-1-[(3-hydroxyphenyl)methyl]urea
• 别名: N'-(3-chloro-2-ethoxyphenyl)-N-cyclopropyl-N-(3-hydroxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 9.412172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.014364
• LogD (pH = 7.4): 4.0102396
• Log P: 4.0144167
• 摩尔折射率: 99.2124 cm^3
• 极化性: 37.59599 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.46
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6