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

• ChemBase编号: 332369
• 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)C1(CC1)C)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccccn1)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C20H22N2O2/c1-13-9-14-11-15(12-22-19(23)20(2)6-7-20)24-18(14)16(10-13)17-5-3-4-8-21-17/h3-5,8-10,15H,6-7,11-12H2,1-2H3,(H,22,23)
• InChIKey: VFIBPDVTEZMIQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.487381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.595672
• LogD (pH = 7.4): 3.6016512
• Log P: 3.6017282
• 摩尔折射率: 92.4433 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: 3.25
• LOG S: -4.81
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4