N-[(4-chlorophenyl)methyl]-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide

• ChemBase编号: 433695
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(CCN1CC(COCC1)CO)NCc1ccc(Cl)cc1
• Canonical SMILES: OCC1COCCN(C1)CCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O3/c17-15-3-1-13(2-4-15)9-18-16(21)5-6-19-7-8-22-12-14(10-19)11-20/h1-4,14,20H,5-12H2,(H,18,21)
• InChIKey: ZDOJSOUBOZWSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide
• 别名: N-(4-chlorobenzyl)-3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.763905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1357934
• LogD (pH = 7.4): -0.3980508
• Log P: 0.7956001
• 摩尔折射率: 86.8326 cm^3
• 极化性: 33.947063 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.47
• LOG S: -2.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6