N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)propanamide

• ChemBase编号: 370202
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCc1sccc1
• Canonical SMILES: O=C(CCc1cccs1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C22H22N2O2S/c1-15-5-3-11-23-21(15)19-8-2-6-16-13-17(26-22(16)19)14-24-20(25)10-9-18-7-4-12-27-18/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,24,25)
• InChIKey: CXDGEKHQTAUHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)propanamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.477248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.439302
• LogD (pH = 7.4): 4.4574704
• Log P: 4.4577074
• 摩尔折射率: 106.9099 cm^3
• 极化性: 42.598343 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -6.22
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6