2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide

• ChemBase编号: 853252
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Cc1c2c(oc1)cc(cc2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O5S/c1-12-6-13(2)18-14(11-25-16(18)7-12)8-17(21)19-9-15-10-20(4-5-24-15)26(3,22)23/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,19,21)
• InChIKey: QCHAHVDOCXWAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.117268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.795538
• LogD (pH = 7.4): 0.795538
• Log P: 0.795538
• 摩尔折射率: 97.644 cm^3
• 极化性: 39.470634 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.97
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4