N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 437079
• 分子式: C22H22FNO3
• 平均质量: 367.4133832
• 单一同位素质量: 367.15837179
• SMILES: c12cc(oc1ccc(C(=O)NCC1(c3cc(F)ccc3)CCOCC1)c2)C
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C22H22FNO3/c1-15-11-17-12-16(5-6-20(17)27-15)21(25)24-14-22(7-9-26-10-8-22)18-3-2-4-19(23)13-18/h2-6,11-13H,7-10,14H2,1H3,(H,24,25)
• InChIKey: NNWQQIXXDCHWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.820114
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4825404
• LogD (pH = 7.4): 3.4825404
• Log P: 3.4825406
• 摩尔折射率: 102.0269 cm^3
• 极化性: 39.555157 Å^3
• 极化表面积: 51.47 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: 4.0
• LOG S: -5.29
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4