2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 564981
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: c1(c2c(oc1)cc(c(c2)Cl)C)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(Cc1coc2c1cc(Cl)c(c2)C)NCCNc1cccnc1
• InChI: InChI=1S/C18H18ClN3O2/c1-12-7-17-15(9-16(12)19)13(11-24-17)8-18(23)22-6-5-21-14-3-2-4-20-10-14/h2-4,7,9-11,21H,5-6,8H2,1H3,(H,22,23)
• InChIKey: BZARNYVDQKLROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.600155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0846543
• LogD (pH = 7.4): 2.3557613
• Log P: 2.3611436
• 摩尔折射率: 94.8975 cm^3
• 极化性: 36.73908 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.95
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 6