5-tert-butyl-4-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxamide

• ChemBase编号: 745286
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(c(=O)[nH]c2c1cccc2)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1c(=O)[nH]c2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C17H19N3O3/c1-17(2,3)14-10(8-13(23-14)15(18)21)9-20-12-7-5-4-6-11(12)19-16(20)22/h4-8H,9H2,1-3H3,(H2,18,21)(H,19,22)
• InChIKey: FTKBJHLZLPTVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(2-oxo-3H-1,3-benzodiazol-1-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.833335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.290826
• LogD (pH = 7.4): 2.2908251
• Log P: 2.290826
• 摩尔折射率: 87.736 cm^3
• 极化性: 32.213802 Å^3
• 极化表面积: 88.57 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.19
• 极化表面积: 94.02 Å^2
• 可自由旋转的化学键: 4