2-(5-fluoro-2-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 559778
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: c1(CC(=O)NCC2Cc3c(OCC2)cccc3)c(ccc(c1)F)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H22FNO2/c1-14-6-7-18(21)11-17(14)12-20(23)22-13-15-8-9-24-19-5-3-2-4-16(19)10-15/h2-7,11,15H,8-10,12-13H2,1H3,(H,22,23)
• InChIKey: GWAFDFQCVUNGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.997354
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8753226
• LogD (pH = 7.4): 3.8753226
• Log P: 3.8753226
• 摩尔折射率: 92.5139 cm^3
• 极化性: 35.38013 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.85
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4