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

• ChemBase编号: 403752
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: N1(C(CN(C(=O)c2oc(cc2)OC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O4/c1-14(2)17-13-23(21(26)18-8-9-20(27-3)28-18)11-10-19(25)24(17)12-15-4-6-16(22)7-5-15/h4-9,14,17H,10-13H2,1-3H3
• InChIKey: CNQZALBWNSCOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(5-methoxyfuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(5-methoxyfuran-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(5-methoxy-2-furoyl)-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): 2.6182303
• LogD (pH = 7.4): 2.6182306
• Log P: 2.6182306
• 摩尔折射率: 101.7112 cm^3
• 极化性: 38.928207 Å^3
• 极化表面积: 62.99 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: 3.54
• LOG S: -5.05
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5