N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 337052
• 分子式: C25H24N2O2
• 平均质量: 384.47026
• 单一同位素质量: 384.18377802
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3ncc(cc3)C)cc2)C1)c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)c1ccc2c(c1)CC(O2)CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H24N2O2/c1-17-7-9-22(26-15-17)18-8-10-23-19(13-18)14-21(29-23)16-27-24(28)25(11-12-25)20-5-3-2-4-6-20/h2-10,13,15,21H,11-12,14,16H2,1H3,(H,27,28)
• InChIKey: PNRIDNGNXCJFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.287074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6377172
• LogD (pH = 7.4): 4.7341404
• Log P: 4.7355323
• 摩尔折射率: 112.5383 cm^3
• 极化性: 45.092716 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.74
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5