N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase编号: 670044
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C22H24N2O2/c1-15-10-11-20(23-13-15)19-9-5-8-17-12-18(26-21(17)19)14-24-22(25)16-6-3-2-4-7-16/h2-3,5,8-11,13,16,18H,4,6-7,12,14H2,1H3,(H,24,25)
• InChIKey: ZHAKVTRJLUBCES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0019965
• LogD (pH = 7.4): 4.017299
• Log P: 4.017498
• 摩尔折射率: 102.8619 cm^3
• 极化性: 40.775253 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: 3.92
• LOG S: -5.45
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4