4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 830057
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N2CC(O)COCC2)oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C17H26N2O4/c1-13-4-6-18(7-5-13)11-15-2-3-16(23-15)17(21)19-8-9-22-12-14(20)10-19/h2-3,13-14,20H,4-12H2,1H3
• InChIKey: HVHKQHRFBJNBPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9438013
• LogD (pH = 7.4): -0.18502806
• Log P: 0.48143262
• 摩尔折射率: 87.4685 cm^3
• 极化性: 33.548065 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: 0.24
• LOG S: -3.07
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3