1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 574050
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H26ClN3O3/c20-16-4-3-15(23-7-9-25-10-8-23)11-17(16)22-18(24)21-14-12-19(26-13-14)5-1-2-6-19/h3-4,11,14H,1-2,5-10,12-13H2,(H2,21,22,24)
• InChIKey: VIKCTOKUNDEJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.089891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.77437
• LogD (pH = 7.4): 2.7743633
• Log P: 2.7743716
• 摩尔折射率: 102.7152 cm^3
• 极化性: 38.853325 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 3