N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 699111
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(NC(=O)N2CC(COCC2)CO)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccnn1Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O3/c18-15-3-1-2-13(8-15)10-22-16(4-5-19-22)20-17(24)21-6-7-25-12-14(9-21)11-23/h1-5,8,14,23H,6-7,9-12H2,(H,20,24)
• InChIKey: HRSMGTGFOFFUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8542119
• LogD (pH = 7.4): 0.8542709
• Log P: 0.8542723
• 摩尔折射率: 102.301 cm^3
• 极化性: 34.055706 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.15
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4