2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 470121
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: c1(CC(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H30FN3O2/c1-15(2)21-14-26(22(27)12-20-16(3)24-28-17(20)4)11-5-10-25(21)13-18-6-8-19(23)9-7-18/h6-9,15,21H,5,10-14H2,1-4H3
• InChIKey: WTZIWENLSGGYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 摩尔折射率: 109.3233 cm^3
• 极化性: 41.35221 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41305608
• LogD (pH = 7.4): 2.186997
• Log P: 3.0252051

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.94