4-(2-methylfuran-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 656461
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H24N2O4/c1-13-14(4-8-22-13)15(19)18-7-9-21-12-16(20,11-18)10-17-5-2-3-6-17/h4,8,20H,2-3,5-7,9-12H2,1H3
• InChIKey: YNUHZAOYOCTOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylfuran-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-methylfuran-3-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(2-methyl-3-furoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1042953
• LogD (pH = 7.4): -1.5241643
• Log P: 0.11042039
• 摩尔折射率: 83.0796 cm^3
• 极化性: 31.643213 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3