4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)-1,4-oxazepane

• ChemBase编号: 530186
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(nc(cc1C)C)Cc1ccc(CN2CCCOCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)CN1CCCOCC1
• InChI: InChI=1S/C18H25N3O/c1-15-12-16(2)21(19-15)14-18-6-4-17(5-7-18)13-20-8-3-10-22-11-9-20/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: XURJYFBFJHQYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}methyl)-1,4-oxazepane
• IUPAC传统名: 4-({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}methyl)-1,4-oxazepane
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6289813
• LogD (pH = 7.4): 1.1267438
• Log P: 2.2393665
• 摩尔折射率: 101.7978 cm^3
• 极化性: 34.55582 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.31
• LOG S: -2.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4