N-ethyl-3-methyl-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 444348
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C21H24N2O2/c1-4-6-16-7-8-19-18(13-16)15(3)20(25-19)21(24)23(5-2)14-17-9-11-22-12-10-17/h7-13H,4-6,14H2,1-3H3
• InChIKey: ACLOABYDOXGXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: N-ethyl-3-methyl-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: N-ethyl-3-methyl-5-propyl-N-(4-pyridinylmethyl)-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): 4.020351
• LogD (pH = 7.4): 4.128332
• Log P: 4.1299515
• 摩尔折射率: 100.1371 cm^3
• 极化性: 38.990963 Å^3
• 极化表面积: 46.34 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: 3.32
• LOG S: -3.19
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6