2,3-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 365954
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ncc(cc4)C)cc3)C2)c(c(ccc1)C)C
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C24H24N2O2/c1-15-7-9-22(25-13-15)18-8-10-23-19(11-18)12-20(28-23)14-26-24(27)21-6-4-5-16(2)17(21)3/h4-11,13,20H,12,14H2,1-3H3,(H,26,27)
• InChIKey: WPKXELFURUDLOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2,3-dimethyl-N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.368883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.04912
• LogD (pH = 7.4): 5.145543
• Log P: 5.146935
• 摩尔折射率: 111.296 cm^3
• 极化性: 43.603664 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.71
• LOG S: -7.2
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4