1-(2-cyclopentyl-2-phenylethyl)-3-(2-hydroxypyridin-3-yl)urea

• ChemBase编号: 410258
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1c(nccc1)O)NCC(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccnc1O)NCC(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18-17(11-6-12-20-18)22-19(24)21-13-16(15-9-4-5-10-15)14-7-2-1-3-8-14/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2,(H,20,23)(H2,21,22,24)
• InChIKey: AACQFDOIVGUXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentyl-2-phenylethyl)-3-(2-hydroxypyridin-3-yl)urea
• IUPAC传统名: 1-(2-cyclopentyl-2-phenylethyl)-3-(2-hydroxypyridin-3-yl)urea
• 别名: N-(2-cyclopentyl-2-phenylethyl)-N'-(2-hydroxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.457682
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.709328
• LogD (pH = 7.4): 3.7090392
• Log P: 3.7094128
• 摩尔折射率: 95.0205 cm^3
• 极化性: 35.967224 Å^3
• 极化表面积: 74.25 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: 3
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5