N-ethyl-N-(1-hydroxypropan-2-yl)-5-methyl-2-phenylfuran-3-carboxamide

• ChemBase编号: 602280
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(C(=O)N(C(CO)C)CC)c(oc(c1)C)c1ccccc1
• Canonical SMILES: OCC(N(C(=O)c1cc(oc1c1ccccc1)C)CC)C
• InChI: InChI=1S/C17H21NO3/c1-4-18(12(2)11-19)17(20)15-10-13(3)21-16(15)14-8-6-5-7-9-14/h5-10,12,19H,4,11H2,1-3H3
• InChIKey: DSIRTIPSPTZYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(1-hydroxypropan-2-yl)-5-methyl-2-phenylfuran-3-carboxamide
• IUPAC传统名: N-ethyl-N-(1-hydroxypropan-2-yl)-5-methyl-2-phenylfuran-3-carboxamide
• 别名: N-ethyl-N-(2-hydroxy-1-methylethyl)-5-methyl-2-phenyl-3-furamide

理论计算性质

JChem

• Acid pKa: 15.102813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2615526
• LogD (pH = 7.4): 2.2615526
• Log P: 2.2615526
• 摩尔折射率: 83.0663 cm^3
• 极化性: 32.576527 Å^3
• 极化表面积: 53.68 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: 2.55
• LOG S: -3.47
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5