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

• ChemBase编号: 656356
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C21H29NO3/c1-4-7-16-9-10-19-18(14-16)15(2)20(25-19)21(23)22(3)12-11-17-8-5-6-13-24-17/h9-10,14,17H,4-8,11-13H2,1-3H3
• InChIKey: OFPISNNIHJFXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[2-(oxan-2-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N,3-dimethyl-5-propyl-N-[2-(tetrahydro-2H-pyran-2-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): 4.1894603
• LogD (pH = 7.4): 4.1894603
• Log P: 4.1894603
• 摩尔折射率: 100.6539 cm^3
• 极化性: 39.45595 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.63
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6