4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-ethylfuran-2-carboxamide

• ChemBase编号: 377586
• 分子式: C18H20Cl2N2O3
• 平均质量: 383.269
• 单一同位素质量: 382.08509787
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1oc(cc1CN1CCOC(C1)c1ccc(c(c1)Cl)Cl)C(=O)N
• InChI: InChI=1S/C18H20Cl2N2O3/c1-2-15-12(8-16(25-15)18(21)23)9-22-5-6-24-17(10-22)11-3-4-13(19)14(20)7-11/h3-4,7-8,17H,2,5-6,9-10H2,1H3,(H2,21,23)
• InChIKey: NLWQKQXJXOTMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-ethylfuran-2-carboxamide
• 别名: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.788022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.904819
• LogD (pH = 7.4): 3.312724
• Log P: 3.3214424
• 摩尔折射率: 98.7106 cm^3
• 极化性: 37.75752 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5