1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 470503
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n1(c2c(cc(NC(=O)NC3CC4(OC3)CCCC4)cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)n1cncn1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H20ClN5O2/c18-14-7-12(3-4-15(14)23-11-19-10-20-23)21-16(24)22-13-8-17(25-9-13)5-1-2-6-17/h3-4,7,10-11,13H,1-2,5-6,8-9H2,(H2,21,22,24)
• InChIKey: YARYQXQOMXSMDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.284032
• LogD (pH = 7.4): 2.284126
• Log P: 2.2841272
• 摩尔折射率: 96.7479 cm^3
• 极化性: 36.5876 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.02
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 3