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

• ChemBase编号: 638753
• 分子式: C19H18ClNO2S
• 平均质量: 359.86972
• 单一同位素质量: 359.0746775
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1=CCCC1
• Canonical SMILES: O=C(C1=CCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C19H18ClNO2S/c20-17-9-14(13-5-6-24-11-13)7-15-8-16(23-18(15)17)10-21-19(22)12-3-1-2-4-12/h3,5-7,9,11,16H,1-2,4,8,10H2,(H,21,22)
• InChIKey: XNQDOVIIRZBMND-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}cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopent-1-ene-1-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.802542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4881253
• LogD (pH = 7.4): 4.4881263
• Log P: 4.4881263
• 摩尔折射率: 97.4185 cm^3
• 极化性: 38.560562 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: 4.91
• LOG S: -7.05
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4