{5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}methanol

• ChemBase编号: 333682
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(n(Cc2nc3c(s2)CCCC3)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H17N3O2S/c20-10-11-5-6-13(21-11)16-17-7-8-19(16)9-15-18-12-3-1-2-4-14(12)22-15/h5-8,20H,1-4,9-10H2
• InChIKey: SWAQEBFSDGNHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)imidazol-2-yl]furan-2-yl}methanol
• 别名: {5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1501093
• LogD (pH = 7.4): 2.2300265
• Log P: 2.231162
• 摩尔折射率: 94.2399 cm^3
• 极化性: 32.368526 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.05
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4