5-(3-methoxyphenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]furan-2-carboxamide

• ChemBase编号: 350530
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(oc(cc1)c1cc(OC)ccc1)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C20H26N2O4/c1-20(2,14-22-9-11-25-12-10-22)21-19(23)18-8-7-17(26-18)15-5-4-6-16(13-15)24-3/h4-8,13H,9-12,14H2,1-3H3,(H,21,23)
• InChIKey: IDZCGWDSSQUYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]furan-2-carboxamide
• IUPAC传统名: 5-(3-methoxyphenyl)-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]furan-2-carboxamide
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-5-(3-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.748236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1281116
• LogD (pH = 7.4): 1.9794153
• Log P: 2.01466
• 摩尔折射率: 100.0515 cm^3
• 极化性: 39.723278 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6