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

• ChemBase编号: 533606
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H30FN3O2/c1-15(2)20-14-26(22(27)19-12-21(16(3)4)28-24-19)11-5-10-25(20)13-17-6-8-18(23)9-7-17/h6-9,12,15-16,20H,5,10-11,13-14H2,1-4H3
• InChIKey: KIYOGTLNUWUTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(5-isopropyl-1,2-oxazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(5-isopropyl-3-isoxazolyl)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): 1.8741395
• LogD (pH = 7.4): 3.612984
• Log P: 4.187015
• 摩尔折射率: 109.304 cm^3
• 极化性: 41.2291 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: 2.83
• LOG S: -4.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5