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

• ChemBase编号: 513269
• 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)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C20H22N2O2/c1-13-5-4-10-21-18(13)17-9-3-8-15-11-16(24-19(15)17)12-22-20(23)14-6-2-7-14/h3-5,8-10,14,16H,2,6-7,11-12H2,1H3,(H,22,23)
• InChIKey: QQEWTSGVQOJPSG-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}cyclobutanecarboxamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.541668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.471877
• LogD (pH = 7.4): 3.4900455
• Log P: 3.4902825
• 摩尔折射率: 92.5433 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.88
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4