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

• ChemBase编号: 731556
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C20H22N2O2/c1-13-4-3-9-21-19(13)17-6-2-5-15-11-16(24-20(15)17)12-22-18(23)10-14-7-8-14/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: GUOGHFWTJLMGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.21591
• LogD (pH = 7.4): 3.2340782
• Log P: 3.2343154
• 摩尔折射率: 92.5174 cm^3
• 极化性: 37.321045 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.12
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5