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

• ChemBase编号: 602900
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H22N2O3/c1-5-6-14-7-8-17-16(10-14)13(3)18(23-17)19(22)21(4)11-15-9-12(2)20-24-15/h7-10H,5-6,11H2,1-4H3
• InChIKey: DMLLQSKMMNEIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-propyl-1-benzofuran-2-carboxamide
• 别名: N,3-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-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): 3.4067283
• LogD (pH = 7.4): 3.4067326
• Log P: 3.4067328
• 摩尔折射率: 93.4564 cm^3
• 极化性: 35.771687 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: 3.66
• LOG S: -4.79
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3