4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 668761
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCOC(C1)CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-18-19(15-25(22-18)20-6-3-2-4-7-20)14-24-8-5-11-27-21(17-24)16-23-9-12-26-13-10-23/h2-4,6-7,15,21H,5,8-14,16-17H2,1H3
• InChIKey: FCHMCNBMQYLKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0320241
• LogD (pH = 7.4): 0.93680197
• Log P: 1.8332016
• 摩尔折射率: 108.2576 cm^3
• 极化性: 42.406387 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.97
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5