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

• ChemBase编号: 751945
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C22H30FN3O2/c1-15(2)19-12-21(28-24-19)22(27)26-11-5-10-25(20(14-26)16(3)4)13-17-6-8-18(23)9-7-17/h6-9,12,15-16,20H,5,10-11,13-14H2,1-4H3
• InChIKey: GHZAQPWPDGOPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(3-isopropyl-1,2-oxazole-5-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(3-isopropyl-5-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): 1.821682
• LogD (pH = 7.4): 3.528778
• Log P: 4.0090017
• 摩尔折射率: 109.2011 cm^3
• 极化性: 41.22673 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: 2.63
• LOG S: -4.27
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5