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

• ChemBase编号: 417319
• 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)C1(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C20H22N2O2/c1-13-5-4-10-21-17(13)16-7-3-6-14-11-15(24-18(14)16)12-22-19(23)20(2)8-9-20/h3-7,10,15H,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: IWIAOQNHFOISBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5833228
• LogD (pH = 7.4): 3.6014912
• Log P: 3.6017282
• 摩尔折射率: 92.4433 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: 2.95
• LOG S: -4.86
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4