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

• ChemBase编号: 847715
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)c(nco1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)17-11-23(20(26)19-14(3)22-12-27-19)9-8-18(25)24(17)10-15-4-6-16(21)7-5-15/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: UJBVZJFSWWVLQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6196265
• LogD (pH = 7.4): 1.6196269
• Log P: 1.6196269
• 摩尔折射率: 98.7822 cm^3
• 极化性: 37.290768 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4