N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 494820
• 分子式: C18H18ClNO2S
• 平均质量: 347.85902
• 单一同位素质量: 347.0746775
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO2S/c19-16-8-13(12-4-5-23-10-12)6-14-7-15(22-17(14)16)9-20-18(21)11-2-1-3-11/h4-6,8,10-11,15H,1-3,7,9H2,(H,20,21)
• InChIKey: IFXYUNCTDDTGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.771893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1931696
• LogD (pH = 7.4): 4.1931696
• Log P: 4.1931696
• 摩尔折射率: 91.9416 cm^3
• 极化性: 36.96247 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.98
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4