N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide

• ChemBase编号: 688464
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)c1oc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C19H18ClN3O3/c1-19(2,25)9-8-13-5-7-16(26-13)18(24)23(3)11-17-21-14-6-4-12(20)10-15(14)22-17/h4-7,10,25H,11H2,1-3H3,(H,21,22)
• InChIKey: VDJAHJMDFOGCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylfuran-2-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.365211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2631438
• LogD (pH = 7.4): 2.341921
• Log P: 2.3430743
• 摩尔折射率: 96.3579 cm^3
• 极化性: 38.23379 Å^3
• 极化表面积: 82.36 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: 2
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5