N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-2-(morpholin-3-yl)acetamide

• ChemBase编号: 752010
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c12c(oc(c1C)CC)c(cc(c2)NC(=O)CC1NCCOC1)Cl
• Canonical SMILES: CCc1oc2c(c1C)cc(cc2Cl)NC(=O)CC1COCCN1
• InChI: InChI=1S/C17H21ClN2O3/c1-3-15-10(2)13-6-11(7-14(18)17(13)23-15)20-16(21)8-12-9-22-5-4-19-12/h6-7,12,19H,3-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: TZHKEWDKZSCGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-2-(morpholin-3-yl)acetamide
• 别名: N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.558628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50788766
• LogD (pH = 7.4): 2.2243736
• Log P: 2.7963593
• 摩尔折射率: 90.8602 cm^3
• 极化性: 35.70945 Å^3
• 极化表面积: 63.5 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: 2
• Log P: 2.61
• LOG S: -3.88
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 4