4-(2,5-dimethylfuran-3-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine

• ChemBase编号: 510487
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(cc2)OC)c(oc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H23NO4/c1-13-10-18(14(2)24-13)19(21)20-8-9-23-17(12-20)11-15-4-6-16(22-3)7-5-15/h4-7,10,17H,8-9,11-12H2,1-3H3
• InChIKey: HQTACSFIVPLYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylfuran-3-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(2,5-dimethylfuran-3-carbonyl)-2-[(4-methoxyphenyl)methyl]morpholine
• 别名: 4-(2,5-dimethyl-3-furoyl)-2-(4-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5073361
• LogD (pH = 7.4): 2.5073361
• Log P: 2.5073361
• 摩尔折射率: 92.3181 cm^3
• 极化性: 34.85579 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.71
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3