N-[(4-fluorophenyl)methyl]-3-(6-hydroxy-1,4-oxazepan-4-yl)propanamide

• ChemBase编号: 560635
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(CCN1CC(O)COCC1)NCc1ccc(F)cc1
• Canonical SMILES: OC1COCCN(C1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O3/c16-13-3-1-12(2-4-13)9-17-15(20)5-6-18-7-8-21-11-14(19)10-18/h1-4,14,19H,5-11H2,(H,17,20)
• InChIKey: GTHJVAYZHCZYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(6-hydroxy-1,4-oxazepan-4-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(6-hydroxy-1,4-oxazepan-4-yl)propanamide
• 别名: N-(4-fluorobenzyl)-3-(6-hydroxy-1,4-oxazepan-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.024566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.352814
• LogD (pH = 7.4): -0.5798049
• Log P: 0.34023863
• 摩尔折射率: 77.357 cm^3
• 极化性: 29.92445 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.93
• LOG S: -2.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5