5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 612409
• 分子式: C15H15ClN2O4
• 平均质量: 322.7436
• 单一同位素质量: 322.07203465
• SMILES: n1c(noc1Cc1c(cc2c(c1)OCCO2)Cl)C1COCC1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H15ClN2O4/c16-11-7-13-12(20-3-4-21-13)5-10(11)6-14-17-15(18-22-14)9-1-2-19-8-9/h5,7,9H,1-4,6,8H2
• InChIKey: USJBDOVZPBEEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3482037
• LogD (pH = 7.4): 2.3482037
• Log P: 2.3482037
• 摩尔折射率: 80.219 cm^3
• 极化性: 30.353844 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.18
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 3