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

• ChemBase编号: 723798
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-13(2)16-12-19(9-10-21)8-7-17(22)20(16)11-14-3-5-15(18)6-4-14/h3-6,13,16,21H,7-12H2,1-2H3
• InChIKey: CJMIEADWOWGJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82902575
• LogD (pH = 7.4): 0.94431853
• Log P: 1.8551934
• 摩尔折射率: 84.9544 cm^3
• 极化性: 32.871143 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.56
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5