1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-5-phenylpentan-1-one

• ChemBase编号: 548387
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C17H25NO3/c19-13-16-12-18(10-11-21-14-16)17(20)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,16,19H,4-5,8-14H2
• InChIKey: FWHVCYPXZAMKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-5-phenylpentan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-5-phenylpentan-1-one
• 别名: [4-(5-phenylpentanoyl)-1,4-oxazepan-6-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7302926
• LogD (pH = 7.4): 1.730293
• Log P: 1.730293
• 摩尔折射率: 82.7084 cm^3
• 极化性: 32.299664 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.02
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6