3-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-1-(2-hydroxypyridin-3-yl)urea

• ChemBase编号: 534987
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(c2c(OC3(C1)CCCCC3)cccc2)NC(=O)Nc1c(nccc1)O
• Canonical SMILES: O=C(Nc1cccnc1O)NC1CC2(CCCCC2)Oc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-18-15(8-6-12-21-18)22-19(25)23-16-13-20(10-4-1-5-11-20)26-17-9-3-2-7-14(16)17/h2-3,6-9,12,16H,1,4-5,10-11,13H2,(H,21,24)(H2,22,23,25)
• InChIKey: BCHDLUWMJSZYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-1-(2-hydroxypyridin-3-yl)urea
• IUPAC传统名: 3-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-1-(2-hydroxypyridin-3-yl)urea
• 别名: N-(3,4-dihydrospiro[chromene-2,1'-cyclohexan]-4-yl)-N'-(2-hydroxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.451663
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4122646
• LogD (pH = 7.4): 3.4119709
• Log P: 3.4123495
• 摩尔折射率: 99.1781 cm^3
• 极化性: 37.76117 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.16
• LOG S: -4.48
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 2