4-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 354092
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S1(=O)(=O)CCN(c2cc(C(=O)N3CC(COCC3)CO)ccc2)CC1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cccc(c1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c20-12-14-11-19(4-7-24-13-14)17(21)15-2-1-3-16(10-15)18-5-8-25(22,23)9-6-18/h1-3,10,14,20H,4-9,11-13H2
• InChIKey: FOHJWTKSSOPYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: {4-[3-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.8151863
• LogD (pH = 7.4): -0.8151778
• Log P: -0.81517774
• 摩尔折射率: 94.8844 cm^3
• 极化性: 36.827747 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.357725
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -2.6
• LOG S: -0.98
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5