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

• ChemBase编号: 818959
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-23-14-19(21(22-23)18-6-3-2-4-7-18)15-25-8-5-11-27-20(17-25)16-24-9-12-26-13-10-24/h2-4,6-7,14,20H,5,8-13,15-17H2,1H3
• InChIKey: VYPJKEUWEFWUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-methyl-3-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): -1.1532042
• LogD (pH = 7.4): 0.7505911
• Log P: 2.0769486
• 摩尔折射率: 118.972 cm^3
• 极化性: 43.094814 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: 1.93
• LOG S: -2.54
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5