(4-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 824445
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(C(=O)N2CC(COCC2)CO)oc(cc1)CSc1ncccn1
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H19N3O4S/c20-9-12-8-19(6-7-22-10-12)15(21)14-3-2-13(23-14)11-24-16-17-4-1-5-18-16/h1-5,12,20H,6-11H2
• InChIKey: XDLFLPAONSGSMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-yl)methanol
• 别名: (4-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24488099
• LogD (pH = 7.4): 0.24494901
• Log P: 0.24494988
• 摩尔折射率: 91.3074 cm^3
• 极化性: 34.471786 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.97
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5