1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 333024
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)C1(C)CCCCC1
• Canonical SMILES: O=C(C1(C)CCCCC1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H26N2O2/c1-22(10-3-2-4-11-22)21(25)24-15-18-14-17-6-5-7-19(20(17)26-18)16-8-12-23-13-9-16/h5-9,12-13,18H,2-4,10-11,14-15H2,1H3,(H,24,25)
• InChIKey: OEQWHOWCSLACKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: 1-methyl-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohexane-1-carboxamide
• 别名: 1-methyl-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.530346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9837353
• LogD (pH = 7.4): 4.035451
• Log P: 4.0361624
• 摩尔折射率: 101.5771 cm^3
• 极化性: 41.08735 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: 4.21
• LOG S: -5.03
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4