2-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1-benzofuran-5-carboxamide

• ChemBase编号: 411412
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12cc(oc1ccc(C(=O)NCCNc1cnccc1)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H17N3O2/c1-12-9-14-10-13(4-5-16(14)22-12)17(21)20-8-7-19-15-3-2-6-18-11-15/h2-6,9-11,19H,7-8H2,1H3,(H,20,21)
• InChIKey: ZPWFCNIQAATHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1-benzofuran-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-benzofuran-5-carboxamide
• 别名: 2-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.814713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1866121
• LogD (pH = 7.4): 1.4576919
• Log P: 1.4630735
• 摩尔折射率: 86.1498 cm^3
• 极化性: 32.82049 Å^3
• 极化表面积: 67.16 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.98
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5