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

• ChemBase编号: 650712
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1oc(cc1)CO)Cc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O3/c1-15(2)20-13-23(12-18-7-8-19(14-25)27-18)10-9-21(26)24(20)11-16-3-5-17(22)6-4-16/h3-8,15,20,25H,9-14H2,1-2H3
• InChIKey: RLPDSJLCSCRAPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25944746
• LogD (pH = 7.4): 1.9766462
• Log P: 2.4826665
• 摩尔折射率: 102.359 cm^3
• 极化性: 39.33179 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6