N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 426197
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)c1c(cco1)C
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1occc1C)c1cnccn1
• InChI: InChI=1S/C19H16ClN3O3/c1-11-2-5-25-17(11)19(24)23-9-14-7-13-6-12(8-15(20)18(13)26-14)16-10-21-3-4-22-16/h2-6,8,10,14H,7,9H2,1H3,(H,23,24)
• InChIKey: XIZLYBCRMSEFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.566705
• LogD (pH = 7.4): 2.5667107
• Log P: 2.566711
• 摩尔折射率: 96.2524 cm^3
• 极化性: 37.91923 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.6
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4