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

• ChemBase编号: 501564
• 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)CO)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O4/c1-14(2)18-12-23(21(27)19-8-7-17(13-25)28-19)10-9-20(26)24(18)11-15-3-5-16(22)6-4-15/h3-8,14,18,25H,9-13H2,1-2H3
• InChIKey: NBEWFNRLEYOGIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.839262
• LogD (pH = 7.4): 1.8392619
• Log P: 1.8392621
• 摩尔折射率: 102.6881 cm^3
• 极化性: 38.86565 Å^3
• 极化表面积: 73.99 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: 1
• Log P: 1.64
• LOG S: -3.43
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5