N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 842609
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C21H19N3O3/c1-14-7-8-17(13-23-14)27-21-16(5-3-10-22-21)12-24-20(25)18-6-2-4-15-9-11-26-19(15)18/h2-8,10,13H,9,11-12H2,1H3,(H,24,25)
• InChIKey: YMNPGNQLLXXQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3080375
• LogD (pH = 7.4): 2.4429724
• Log P: 2.4450226
• 摩尔折射率: 101.2505 cm^3
• 极化性: 38.448082 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5