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

• ChemBase编号: 846235
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: c1(n(nc(c1)C)Cc1cc(Cl)ccc1)NC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN4O3/c1-12-7-16(19-17(24)21-5-6-25-11-15(23)10-21)22(20-12)9-13-3-2-4-14(18)8-13/h2-4,7-8,15,23H,5-6,9-11H2,1H3,(H,19,24)
• InChIKey: QZEKSQRWTCJBLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.127846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4524797
• LogD (pH = 7.4): 1.4529595
• Log P: 1.4529665
• 摩尔折射率: 106.5937 cm^3
• 极化性: 36.159668 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 1.01
• LOG S: -2.72
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3