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

• ChemBase编号: 450527
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C19H22N2O3/c1-5-6-14-7-8-17-15(11-14)12(2)18(24-17)19(22)21(4)13(3)16-9-10-23-20-16/h7-11,13H,5-6H2,1-4H3
• InChIKey: QSJMSWAFQZIRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-N,3-dimethyl-5-propyl-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): 4.0055976
• LogD (pH = 7.4): 4.0055976
• Log P: 4.0055976
• 摩尔折射率: 92.9591 cm^3
• 极化性: 35.8512 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.71
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 5