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

• ChemBase编号: 642230
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(no1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C22H28FN3O2/c1-15(2)20-14-26(22(27)21-12-19(24-28-21)17-6-7-17)11-3-10-25(20)13-16-4-8-18(23)9-5-16/h4-5,8-9,12,15,17,20H,3,6-7,10-11,13-14H2,1-2H3
• InChIKey: JXRMRJLOUKIHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3583814
• LogD (pH = 7.4): 3.0653527
• Log P: 3.5452757
• 摩尔折射率: 107.3989 cm^3
• 极化性: 40.50534 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.02
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5