3-(2-methyl-1,3-benzothiazol-6-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 634948
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(sc2c1ccc(c2)NC(=O)NC1CC2(OC1)CCCC2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)sc(n2)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H21N3O2S/c1-11-18-14-5-4-12(8-15(14)23-11)19-16(21)20-13-9-17(22-10-13)6-2-3-7-17/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H2,19,20,21)
• InChIKey: HFBFCLWOKPBNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,3-benzothiazol-6-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 3-(2-methyl-1,3-benzothiazol-6-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(2-methyl-1,3-benzothiazol-6-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.115176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.542837
• LogD (pH = 7.4): 2.5440578
• Log P: 2.5440743
• 摩尔折射率: 89.9187 cm^3
• 极化性: 35.52097 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.82
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 2