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

• ChemBase编号: 497784
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-12-8-14-10-15(11-21-19(22)13-5-6-13)23-18(14)16(9-12)17-4-2-3-7-20-17/h2-4,7-9,13,15H,5-6,10-11H2,1H3,(H,21,22)
• InChIKey: KZGRQIILJMVDGH-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.487862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0396578
• LogD (pH = 7.4): 3.045637
• Log P: 3.045714
• 摩尔折射率: 87.9423 cm^3
• 极化性: 35.47538 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: 2.73
• LOG S: -4.6
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4