1-[(4-fluorophenyl)methyl]-4-(5-methyl-1,2-oxazole-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 612005
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)noc(c1)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)19-13-24(20(25)18-11-15(3)26-22-18)10-4-9-23(19)12-16-5-7-17(21)8-6-16/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3
• InChIKey: MIYANMZDJUYEBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9827841
• LogD (pH = 7.4): 2.7224457
• Log P: 3.29952
• 摩尔折射率: 100.3084 cm^3
• 极化性: 37.55749 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4