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

• ChemBase编号: 336320
• 分子式: C23H22N2O3
• 平均质量: 374.43238
• 单一同位素质量: 374.16304257
• SMILES: c12c(OC(C2)CNC(=O)c2cc(OC)ccc2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1Oc2c(C1)cc(cc2)c1ccc(cn1)C
• InChI: InChI=1S/C23H22N2O3/c1-15-6-8-21(24-13-15)16-7-9-22-18(10-16)12-20(28-22)14-25-23(26)17-4-3-5-19(11-17)27-2/h3-11,13,20H,12,14H2,1-2H3,(H,25,26)
• InChIKey: FRHVNRGROLBEKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.574036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.864606
• LogD (pH = 7.4): 3.961029
• Log P: 3.9624207
• 摩尔折射率: 107.6768 cm^3
• 极化性: 42.565212 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.17
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4