7-fluoro-3-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 632395
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCCNc1ccncc1C
• InChI: InChI=1S/C18H18FN3O2/c1-11-10-20-7-6-15(11)21-8-9-22-18(23)16-12(2)13-4-3-5-14(19)17(13)24-16/h3-7,10H,8-9H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: VMNRJTZWFSNCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.151029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3684748
• LogD (pH = 7.4): 1.4208525
• Log P: 2.353058
• 摩尔折射率: 91.1764 cm^3
• 极化性: 34.255997 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: 3.55
• LOG S: -4.62
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5