N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 856401
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: c12c(OC(C2)CNC(=O)c2cc(OCC=C)ccc2)ccc(c2ncccc2C)c1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCC1Oc2c(C1)cc(cc2)c1ncccc1C
• InChI: InChI=1S/C25H24N2O3/c1-3-12-29-21-8-4-7-19(14-21)25(28)27-16-22-15-20-13-18(9-10-23(20)30-22)24-17(2)6-5-11-26-24/h3-11,13-14,22H,1,12,15-16H2,2H3,(H,27,28)
• InChIKey: UULBDZXEWIJYMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-{[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.564684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5795145
• LogD (pH = 7.4): 4.692012
• Log P: 4.6936707
• 摩尔折射率: 116.8395 cm^3
• 极化性: 46.018394 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.63
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7