4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 779565
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(on1)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1noc(n1)C)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)17-11-23(12-18-21-14(3)26-22-18)9-8-19(25)24(17)10-15-4-6-16(20)7-5-15/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: KXVMNEJJDAVQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3131664
• LogD (pH = 7.4): 2.7716084
• Log P: 2.782114
• 摩尔折射率: 97.8422 cm^3
• 极化性: 36.908714 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5