(4-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 443351
• 分子式: C17H27NO4S
• 平均质量: 341.46558
• 单一同位素质量: 341.16607935
• SMILES: c1(C(=O)N2CC(COCC2)CO)oc(c(c1)CSCCCC)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CCOCC(C1)CO
• InChI: InChI=1S/C17H27NO4S/c1-3-4-7-23-12-15-8-16(22-13(15)2)17(20)18-5-6-21-11-14(9-18)10-19/h8,14,19H,3-7,9-12H2,1-2H3
• InChIKey: WQSKYOIMARQNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7673795
• LogD (pH = 7.4): 1.7673795
• Log P: 1.7673795
• 摩尔折射率: 93.8129 cm^3
• 极化性: 35.73054 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.17
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7