4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 608264
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H26N2O4S/c1-24-10-14-4-5-15(23-14)16(20)19-8-9-22-13-17(21,12-19)11-18-6-2-3-7-18/h4-5,21H,2-3,6-13H2,1H3
• InChIKey: IPORXSWEIHHGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-{5-[(methylthio)methyl]-2-furoyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7238746
• LogD (pH = 7.4): -1.1204652
• Log P: 0.4659827
• 摩尔折射率: 95.3344 cm^3
• 极化性: 36.615788 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.74
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5