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

• ChemBase编号: 363903
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCc1nc2c(s1)CCCC2
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H19N3O2S/c21-11-12-5-6-14(22-12)17-18-8-10-20(17)9-7-16-19-13-3-1-2-4-15(13)23-16/h5-6,8,10,21H,1-4,7,9,11H2
• InChIKey: BTGDXOGSIODQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.375693
• LogD (pH = 7.4): 2.4668677
• Log P: 2.4681747
• 摩尔折射率: 98.9393 cm^3
• 极化性: 34.12624 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5