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

• ChemBase编号: 573913
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C(CN(CCC1=O)C(CO)CO)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCC(N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C18H27FN2O3/c1-13(2)17-10-20(16(11-22)12-23)8-7-18(24)21(17)9-14-3-5-15(19)6-4-14/h3-6,13,16-17,22-23H,7-12H2,1-2H3
• InChIKey: KTEACXPKVWXOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.738293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3412501
• LogD (pH = 7.4): 0.43107924
• Log P: 1.2248584
• 摩尔折射率: 90.9169 cm^3
• 极化性: 35.352222 Å^3
• 极化表面积: 64.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.92
• 极化表面积: 64.01 Å^2