{4-[4-(5-methylfuran-2-yl)benzoyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 637939
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C18H21NO4/c1-13-2-7-17(23-13)15-3-5-16(6-4-15)18(21)19-8-9-22-12-14(10-19)11-20/h2-7,14,20H,8-12H2,1H3
• InChIKey: CVTFONDVTDPZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3234549
• LogD (pH = 7.4): 1.323455
• Log P: 1.323455
• 摩尔折射率: 87.5308 cm^3
• 极化性: 34.36949 Å^3
• 极化表面积: 62.91 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: 0.78
• LOG S: -2.17
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3