2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2-oxazinane

• ChemBase编号: 843853
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN1OCCCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCCO1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O3/c1-19-11-14(12-20-6-2-3-7-23-20)17(18-19)13-4-5-15-16(10-13)22-9-8-21-15/h4-5,10-11H,2-3,6-9,12H2,1H3
• InChIKey: PKLVYEIDQVJWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2-oxazinane
• IUPAC传统名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}-1,2-oxazinane
• 别名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9073889
• LogD (pH = 7.4): 1.9075711
• Log P: 1.9075733
• 摩尔折射率: 97.7189 cm^3
• 极化性: 34.842155 Å^3
• 极化表面积: 48.75 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: 2.91
• LOG S: -1.38
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3