3-{1-oxaspiro[4.4]nonan-3-yl}-1-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 501910
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1cccc(c1)c1cscn1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H21N3O2S/c22-17(21-15-9-18(23-10-15)6-1-2-7-18)20-14-5-3-4-13(8-14)16-11-24-12-19-16/h3-5,8,11-12,15H,1-2,6-7,9-10H2,(H2,20,21,22)
• InChIKey: VCFLGMFRDIMMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3133955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.972585
• LogD (pH = 7.4): 2.9726508
• Log P: 2.9726522
• 摩尔折射率: 94.3799 cm^3
• 极化性: 37.187553 Å^3
• 极化表面积: 63.25 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: 3.31
• LOG S: -4.53
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3