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

• ChemBase编号: 365986
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)CC1=CCCCC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C23H26N2O2/c1-16-10-11-21(24-14-16)20-9-5-8-18-13-19(27-23(18)20)15-25-22(26)12-17-6-3-2-4-7-17/h5-6,8-11,14,19H,2-4,7,12-13,15H2,1H3,(H,25,26)
• InChIKey: VORLWJOGVFMOMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.14694
• LogD (pH = 7.4): 4.162243
• Log P: 4.1624417
• 摩尔折射率: 107.1704 cm^3
• 极化性: 42.621136 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: 4.74
• LOG S: -6.11
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5