N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 716881
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1CCC1)C
• Canonical SMILES: O=C(C1CCC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O2/c1-13-9-15-11-16(12-22-20(23)14-5-4-6-14)24-19(15)17(10-13)18-7-2-3-8-21-18/h2-3,7-10,14,16H,4-6,11-12H2,1H3,(H,22,23)
• InChIKey: QIRHSTUTGRQVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.538291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4842265
• LogD (pH = 7.4): 3.4902058
• Log P: 3.4902825
• 摩尔折射率: 92.5433 cm^3
• 极化性: 37.32061 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: 3.29
• LOG S: -4.77
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4