3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 227802
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(c[nH]c1)CCNC(=O)CCc1cc2c(OCC2)cc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O2/c20-16(18-7-5-14-10-17-11-19-14)4-2-12-1-3-15-13(9-12)6-8-21-15/h1,3,9-11H,2,4-8H2,(H,17,19)(H,18,20)
• InChIKey: YWVXTYWFZZYILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

登记号

• PubChem SID: 164283712
• PubChem CID: 71754922

理论计算性质

• Acid pKa: 13.10013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48990095
• LogD (pH = 7.4): 1.2269742
• Log P: 1.2790012
• 摩尔折射率: 80.2029 cm^3
• 极化性: 30.704472 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds