4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-ethylfuran-2-carboxamide

• ChemBase编号: 574850
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(cc(oc1CC)C(=O)N)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCc1oc(cc1CN1CCOC(C1)c1ccc(cc1)Cl)C(=O)N
• InChI: InChI=1S/C18H21ClN2O3/c1-2-15-13(9-16(24-15)18(20)22)10-21-7-8-23-17(11-21)12-3-5-14(19)6-4-12/h3-6,9,17H,2,7-8,10-11H2,1H3,(H2,20,22)
• InChIKey: CMFGANMQUJKXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-ethylfuran-2-carboxamide
• IUPAC传统名: 4-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}-5-ethylfuran-2-carboxamide
• 别名: 4-{[2-(4-chlorophenyl)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): 1.8184956
• LogD (pH = 7.4): 2.6810298
• Log P: 2.7173977
• 摩尔折射率: 93.9058 cm^3
• 极化性: 35.813625 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: 2.43
• LOG S: -3.82
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5