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

• ChemBase编号: 377019
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C19H18ClN3O2/c20-16-9-13(17-11-21-5-6-22-17)7-14-8-15(25-18(14)16)10-23-19(24)12-3-1-2-4-12/h3,5-7,9,11,15H,1-2,4,8,10H2,(H,23,24)
• InChIKey: TVXCELGERZXBIF-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}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6581829
• LogD (pH = 7.4): 2.6581895
• Log P: 2.6581898
• 摩尔折射率: 95.6269 cm^3
• 极化性: 38.12599 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.85
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4