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

• ChemBase编号: 743055
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(c(CNC(=O)c2cc3c(occ3)cc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc2c(c1)cco2)CCc1ccccn1
• InChI: InChI=1S/C23H22N4O2/c1-27(13-9-20-6-2-3-11-24-20)22-19(5-4-12-25-22)16-26-23(28)18-7-8-21-17(15-18)10-14-29-21/h2-8,10-12,14-15H,9,13,16H2,1H3,(H,26,28)
• InChIKey: XMJBJQFQERIGCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.276422
• LogD (pH = 7.4): 3.2108657
• Log P: 3.241273
• 摩尔折射率: 112.7049 cm^3
• 极化性: 43.360943 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.19
• LOG S: -3.44
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7