4-[5-(methoxymethyl)furan-2-carbonyl]-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 656836
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(OC)ccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOC(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H23NO5/c1-22-13-16-6-7-18(25-16)19(21)20-8-9-24-17(12-20)11-14-4-3-5-15(10-14)23-2/h3-7,10,17H,8-9,11-13H2,1-2H3
• InChIKey: XYVGENPQMSWFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8239924
• LogD (pH = 7.4): 1.8239924
• Log P: 1.8239924
• 摩尔折射率: 93.3408 cm^3
• 极化性: 35.718384 Å^3
• 极化表面积: 61.14 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: 0
• Log P: 1.73
• LOG S: -3.55
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 4