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

• ChemBase编号: 610892
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: N1(C(CN(C(=O)Cc2onc(c2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C21H26FN3O3/c1-14(2)19-13-24(21(27)11-18-10-15(3)23-28-18)9-8-20(26)25(19)12-16-4-6-17(22)7-5-16/h4-7,10,14,19H,8-9,11-13H2,1-3H3
• InChIKey: SCVCHNCQUWOCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(3-methylisoxazol-5-yl)acetyl]-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): 2.0224414
• LogD (pH = 7.4): 2.0224462
• Log P: 2.0224462
• 摩尔折射率: 103.5662 cm^3
• 极化性: 39.319378 Å^3
• 极化表面积: 66.65 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: 2.18
• LOG S: -3.89
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5