N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-1H-imidazole-4-carboxamide

• ChemBase编号: 769556
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(nc([nH]c1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1[nH]cc(n1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C15H17N3O2/c1-10-16-8-13(17-10)15(19)18(2)9-12-7-11-5-3-4-6-14(11)20-12/h3-6,8,12H,7,9H2,1-2H3,(H,16,17)
• InChIKey: ZSTQLYCWZYBSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-1H-imidazole-4-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,2-dimethyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.428023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3786417
• LogD (pH = 7.4): 1.4050014
• Log P: 1.4053885
• 摩尔折射率: 75.4853 cm^3
• 极化性: 28.66253 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3