[4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 714318
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C18H21NO4/c1-13-9-16(17(23-13)15-5-3-2-4-6-15)18(21)19-7-8-22-12-14(10-19)11-20/h2-6,9,14,20H,7-8,10-12H2,1H3
• InChIKey: MVJUZISUJOQTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(5-methyl-2-phenylfuran-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: [4-(5-methyl-2-phenyl-3-furoyl)-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: 34.378483 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: 1.23
• LOG S: -2.55
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3