2-cyclopentyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 345858
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)CC1CCCC1
• Canonical SMILES: O=C(CC1CCCC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N2O2/c1-15-9-10-20(23-13-15)19-8-4-7-17-12-18(26-22(17)19)14-24-21(25)11-16-5-2-3-6-16/h4,7-10,13,16,18H,2-3,5-6,11-12,14H2,1H3,(H,24,25)
• InChIKey: RTLDBOSSQFXVNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• 摩尔折射率: 101.7194 cm^3
• 极化性: 41.011284 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.542527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1079507
• LogD (pH = 7.4): 4.123254
• Log P: 4.1234527

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.81