4-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 735110
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CC(Cn3nccc3)OCCC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H20N4O3/c24-19(18-12-17(21-26-18)15-6-2-1-3-7-15)22-9-5-11-25-16(13-22)14-23-10-4-8-20-23/h1-4,6-8,10,12,16H,5,9,11,13-14H2
• InChIKey: NHWBEPLXJHLBSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3-phenyl-1,2-oxazole-5-carbonyl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-phenylisoxazol-5-yl)carbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7195387
• LogD (pH = 7.4): 1.7196661
• Log P: 1.7196678
• 摩尔折射率: 107.616 cm^3
• 极化性: 37.524208 Å^3
• 极化表面积: 73.39 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: 0
• Log P: -0.31
• LOG S: -2.81
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4