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

• ChemBase编号: 664181
• 分子式: C17H18ClNO2S
• 平均质量: 335.84832
• 单一同位素质量: 335.0746775
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C17H18ClNO2S/c1-10(2)17(20)19-8-14-6-13-5-12(11-3-4-22-9-11)7-15(18)16(13)21-14/h3-5,7,9-10,14H,6,8H2,1-2H3,(H,19,20)
• InChIKey: OXMFAYNLBIEOTQ-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-methylpropanamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.809488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.212327
• LogD (pH = 7.4): 4.212327
• Log P: 4.212327
• 摩尔折射率: 89.1428 cm^3
• 极化性: 35.848495 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: 4.41
• LOG S: -5.66
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3