4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 795125
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(oc(cc1)C)c1cc(CN2CC(O)COCC2)ccc1
• Canonical SMILES: OC1COCCN(C1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H21NO3/c1-13-5-6-17(21-13)15-4-2-3-14(9-15)10-18-7-8-20-12-16(19)11-18/h2-6,9,16,19H,7-8,10-12H2,1H3
• InChIKey: MYLSPJCRBZYGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[3-(5-methylfuran-2-yl)phenyl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-[3-(5-methyl-2-furyl)benzyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.097334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3616737
• LogD (pH = 7.4): 1.3816289
• Log P: 1.9728405
• 摩尔折射率: 82.3145 cm^3
• 极化性: 33.070625 Å^3
• 极化表面积: 45.84 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.93
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 3