3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 418087
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O3/c22-17(16-14-5-1-2-6-15(14)24-19-16)20-8-4-10-23-13(11-20)12-21-9-3-7-18-21/h3,7,9,13H,1-2,4-6,8,10-12H2
• InChIKey: GXYSUTRKVLIJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3686601
• LogD (pH = 7.4): 1.3687875
• Log P: 1.3687891
• 摩尔折射率: 100.116 cm^3
• 极化性: 33.12369 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -2.89
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3