N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(2-methylphenyl)methyl]furan-2-carboxamide

• ChemBase编号: 563953
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C(=O)(c1oc(cc1)OC)N(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(o1)OC)Cc1ccccc1C)CO
• InChI: InChI=1S/C18H23NO4/c1-4-15(12-20)19(11-14-8-6-5-7-13(14)2)18(21)16-9-10-17(22-3)23-16/h5-10,15,20H,4,11-12H2,1-3H3
• InChIKey: BJALVVPHFCNBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(2-methylphenyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-methoxy-N-[(2-methylphenyl)methyl]furan-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-methoxy-N-(2-methylbenzyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.093654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7499945
• LogD (pH = 7.4): 2.7499945
• Log P: 2.7499945
• 摩尔折射率: 87.9261 cm^3
• 极化性: 33.748623 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.09
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7