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

• ChemBase编号: 637292
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O3/c1-4-17-11-18(23-28-17)21(27)24-10-9-20(26)25(19(13-24)14(2)3)12-15-5-7-16(22)8-6-15/h5-8,11,14,19H,4,9-10,12-13H2,1-3H3
• InChIKey: NAJKXAYPEPFFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-(4-fluorobenzyl)-3-isopropyl-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): 3.0988436
• LogD (pH = 7.4): 3.0988436
• Log P: 3.0988436
• 摩尔折射率: 104.3475 cm^3
• 极化性: 39.12425 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: 1.71
• LOG S: -3.48
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5