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

• ChemBase编号: 374769
• 分子式: C18H18ClNO3S
• 平均质量: 363.85842
• 单一同位素质量: 363.06959212
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO3S/c19-15-8-12(11-3-5-24-10-11)6-13-7-14(23-17(13)15)9-20-18(21)16-2-1-4-22-16/h3,5-6,8,10,14,16H,1-2,4,7,9H2,(H,20,21)
• InChIKey: OTMLTYMYLBCJJS-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}oxolane-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.352279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4124372
• LogD (pH = 7.4): 3.4124367
• Log P: 3.4124372
• 摩尔折射率: 93.6811 cm^3
• 极化性: 37.668663 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.07
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4