N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 824941
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N(C(=O)c1cc2nc[nH]c2cc1)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1ccc2c(c1)nc[nH]2)Cc1ccco1)C)C
• InChI: InChI=1S/C18H21N3O2/c1-12(2)13(3)21(10-15-5-4-8-23-15)18(22)14-6-7-16-17(9-14)20-11-19-16/h4-9,11-13H,10H2,1-3H3,(H,19,20)
• InChIKey: GYBPGKMWOOKEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.743827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9094837
• LogD (pH = 7.4): 3.0017226
• Log P: 3.0030944
• 摩尔折射率: 89.0068 cm^3
• 极化性: 34.983994 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.45
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5