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

• ChemBase编号: 560610
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C24H28N2O3/c1-3-5-18-7-8-22-21(14-18)17(2)23(29-22)24(27)26(16-20-6-4-13-28-20)15-19-9-11-25-12-10-19/h7-12,14,20H,3-6,13,15-16H2,1-2H3
• InChIKey: SCJRWNWUOOHICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 3-methyl-N-(oxolan-2-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 3-methyl-5-propyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0821323
• LogD (pH = 7.4): 4.190113
• Log P: 4.1917324
• 摩尔折射率: 113.6432 cm^3
• 极化性: 44.46519 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5