1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3,3-diphenylpropan-1-one

• ChemBase编号: 718398
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N1CC(COCC1)CO)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c23-15-17-14-22(11-12-25-16-17)21(24)13-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20,23H,11-16H2
• InChIKey: BBBWMNSLLXYRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3,3-diphenylpropan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3,3-diphenylpropan-1-one
• 别名: [4-(3,3-diphenylpropanoyl)-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): 2.2619784
• LogD (pH = 7.4): 2.2619786
• Log P: 2.2619786
• 摩尔折射率: 98.15 cm^3
• 极化性: 38.286396 Å^3
• 极化表面积: 49.77 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: 2.77
• LOG S: -4.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5