(3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-5-methyl-1,2-oxazol-4-yl)methanol

• ChemBase编号: 386262
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O3/c1-14(2)19-12-25(21(27)20-18(13-26)15(3)28-23-20)10-4-9-24(19)11-16-5-7-17(22)8-6-16/h5-8,14,19,26H,4,9-13H2,1-3H3
• InChIKey: GVWYUVZKLYCWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-5-methyl-1,2-oxazol-4-yl)methanol
• IUPAC传统名: (3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-5-methyl-1,2-oxazol-4-yl)methanol
• 别名: (3-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5-methylisoxazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.636703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24329923
• LogD (pH = 7.4): 1.9768485
• Log P: 2.53217
• 摩尔折射率: 107.1243 cm^3
• 极化性: 40.03692 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.7
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5