5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 474149
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: n1c(sc2c1CCCC2)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H22N2O3S/c1-19(2,23)11-10-13-8-9-15(24-13)18(22)21(3)12-17-20-14-6-4-5-7-16(14)25-17/h8-9,23H,4-7,12H2,1-3H3
• InChIKey: SYIBIUNMGFTAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5697677
• LogD (pH = 7.4): 2.5701685
• Log P: 2.570174
• 摩尔折射率: 94.8475 cm^3
• 极化性: 36.334816 Å^3
• 极化表面积: 66.57 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: 1.41
• LOG S: -3.02
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5