N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 453963
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H22N2O4/c1-11-15-8-7-14(23-4)10-17(15)24-18(11)19(22)20-9-5-6-16-12(2)21-25-13(16)3/h7-8,10H,5-6,9H2,1-4H3,(H,20,22)
• InChIKey: LXFGMQZTHRSXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6355624
• LogD (pH = 7.4): 2.635616
• Log P: 2.6356168
• 摩尔折射率: 95.4079 cm^3
• 极化性: 36.4578 Å^3
• 极化表面积: 77.5 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.62
• 极化表面积: 77.5 Å^2
• 可自由旋转的化学键: 6