N,3,5-trimethyl-N-[2-(oxan-4-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 730289
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H25NO3/c1-13-4-5-17-16(12-13)14(2)18(23-17)19(21)20(3)9-6-15-7-10-22-11-8-15/h4-5,12,15H,6-11H2,1-3H3
• InChIKey: BKLJPAOZANZQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[2-(oxan-4-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[2-(oxan-4-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: N,3,5-trimethyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1656072
• LogD (pH = 7.4): 3.1656072
• Log P: 3.1656072
• 摩尔折射率: 91.7023 cm^3
• 极化性: 35.76963 Å^3
• 极化表面积: 42.68 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.82
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4