N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 596412
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H24N2O3/c1-13-4-5-15-14(10-13)11-16(23-15)17(21)19-12-18(20(2)3)6-8-22-9-7-18/h4-5,10-11H,6-9,12H2,1-3H3,(H,19,21)
• InChIKey: COFXRCQAXWTENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-methyl-1-benzofuran-2-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.515956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7069105
• LogD (pH = 7.4): -0.16602
• Log P: 1.5437074
• 摩尔折射率: 90.1771 cm^3
• 极化性: 35.531124 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 1.95
• LOG S: -3.17
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4