4-[(dimethylamino)methyl]-N-(5-fluoro-2-methylphenyl)-4-hydroxyazepane-1-carboxamide

• ChemBase编号: 820789
• 分子式: C17H26FN3O2
• 平均质量: 323.4056432
• 单一同位素质量: 323.20090531
• SMILES: C(=O)(Nc1cc(ccc1C)F)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H26FN3O2/c1-13-5-6-14(18)11-15(13)19-16(22)21-9-4-7-17(23,8-10-21)12-20(2)3/h5-6,11,23H,4,7-10,12H2,1-3H3,(H,19,22)
• InChIKey: IYILSPFCICVZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-(5-fluoro-2-methylphenyl)-4-hydroxyazepane-1-carboxamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-(5-fluoro-2-methylphenyl)-4-hydroxyazepane-1-carboxamide
• 别名: 4-[(dimethylamino)methyl]-N-(5-fluoro-2-methylphenyl)-4-hydroxy-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.967416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5168557
• LogD (pH = 7.4): -0.008100458
• Log P: 1.7587216
• 摩尔折射率: 90.9263 cm^3
• 极化性: 33.9352 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.87
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3