N-(4-fluoro-2-methylphenyl)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}acetamide

• ChemBase编号: 511812
• 分子式: C16H19FN6O2
• 平均质量: 346.3594632
• 单一同位素质量: 346.1553521
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H19FN6O2/c1-10-8-11(17)5-6-13(10)19-14(24)9-18-16(25)12-4-2-3-7-23-15(12)20-21-22-23/h5-6,8,12H,2-4,7,9H2,1H3,(H,18,25)(H,19,24)
• InChIKey: HYYXGUPJFSXGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-ylformamido}acetamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-2-oxoethyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3117373
• LogD (pH = 7.4): 1.3117218
• Log P: 1.3117375
• 摩尔折射率: 102.7027 cm^3
• 极化性: 32.885674 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.12
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 4