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

• ChemBase编号: 682017
• 分子式: C20H17ClN2O2S
• 平均质量: 384.87918
• 单一同位素质量: 384.06992647
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)c1c(nccc1)C
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1cccnc1C)c1cscc1
• InChI: InChI=1S/C20H17ClN2O2S/c1-12-17(3-2-5-22-12)20(24)23-10-16-8-15-7-14(13-4-6-26-11-13)9-18(21)19(15)25-16/h2-7,9,11,16H,8,10H2,1H3,(H,23,24)
• InChIKey: AEVDKNUFZQEVLI-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-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyridine-3-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.217659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6910043
• LogD (pH = 7.4): 3.7360687
• Log P: 3.7366772
• 摩尔折射率: 103.0465 cm^3
• 极化性: 40.571228 Å^3
• 极化表面积: 51.22 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: 4.71
• LOG S: -6.96
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4