4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one

• ChemBase编号: 686229
• 分子式: C17H22FN5O3
• 平均质量: 363.3866832
• 单一同位素质量: 363.17066781
• SMILES: n1c(nnn1CCCC(=O)N1CC(COCC1)CO)c1ccc(cc1)F
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O3/c18-15-5-3-14(4-6-15)17-19-21-23(20-17)7-1-2-16(25)22-8-9-26-12-13(10-22)11-24/h3-6,13,24H,1-2,7-12H2
• InChIKey: NMIGPFOYPMDDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]butan-1-one
• 别名: (4-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0374576
• LogD (pH = 7.4): 1.037458
• Log P: 1.037458
• 摩尔折射率: 115.9314 cm^3
• 极化性: 35.62236 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.56
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6