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

• ChemBase编号: 655802
• 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)Cc2cc(OC)ccc2)c(cc(o1)C)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C19H23NO4/c1-13-9-14(2)24-18(13)19(21)20-7-8-23-17(12-20)11-15-5-4-6-16(10-15)22-3/h4-6,9-10,17H,7-8,11-12H2,1-3H3
• InChIKey: QRGJITGJEVIAMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7411973
• LogD (pH = 7.4): 2.7411973
• Log P: 2.7411973
• 摩尔折射率: 92.0871 cm^3
• 极化性: 34.856853 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: -4.05
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3