(4-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 790715
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2CC(COCC2)CO)cc1
• Canonical SMILES: OCC1COCCN(C1)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O5S/c20-13-16-12-18(5-8-24-14-16)11-15-1-3-17(4-2-15)25(21,22)19-6-9-23-10-7-19/h1-4,16,20H,5-14H2
• InChIKey: WQEMNRYAYPBIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[4-(morpholin-4-ylsulfonyl)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7966651
• LogD (pH = 7.4): -0.31351197
• Log P: -0.10529159
• 摩尔折射率: 95.5507 cm^3
• 极化性: 37.977917 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.2
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4