N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 547979
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: n1(c2c(CNC(=O)c3cc4c(OCC4)cc3)cccc2)cncc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C19H17N3O2/c23-19(15-5-6-18-14(11-15)7-10-24-18)21-12-16-3-1-2-4-17(16)22-9-8-20-13-22/h1-6,8-9,11,13H,7,10,12H2,(H,21,23)
• InChIKey: PMXSGBUVXJZCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.066757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9426011
• LogD (pH = 7.4): 2.3850439
• Log P: 2.417417
• 摩尔折射率: 102.3669 cm^3
• 极化性: 35.2292 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.88
• LOG S: -3.99
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4