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

• ChemBase编号: 631573
• 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)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO2S/c19-16-8-13(12-3-4-23-10-12)6-14-7-15(22-18(14)16)9-20-17(21)5-11-1-2-11/h3-4,6,8,10-11,15H,1-2,5,7,9H2,(H,20,21)
• InChIKey: FUBDBQCPJNDXCN-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}-2-cyclopropylacetamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.82283
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9372025
• LogD (pH = 7.4): 3.9372027
• Log P: 3.9372027
• 摩尔折射率: 91.9157 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.03
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5