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

• ChemBase编号: 505755
• 分子式: C18H20ClNO2S
• 平均质量: 349.8749
• 单一同位素质量: 349.09032757
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H20ClNO2S/c1-18(2,3)17(21)20-9-14-7-13-6-12(11-4-5-23-10-11)8-15(19)16(13)22-14/h4-6,8,10,14H,7,9H2,1-3H3,(H,20,21)
• InChIKey: PNDWUCYPYBHZAB-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}-2,2-dimethylpropanamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.825951
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.768341
• LogD (pH = 7.4): 4.7683415
• Log P: 4.7683415
• 摩尔折射率: 93.6438 cm^3
• 极化性: 37.68902 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: 4.81
• LOG S: -5.84
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4