4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 364852
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: n1c(onc1COC)CC1CN(C(=O)c2cc3c(OCCO3)cc2)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O6/c1-23-11-16-19-17(27-20-16)9-13-10-21(4-5-24-13)18(22)12-2-3-14-15(8-12)26-7-6-25-14/h2-3,8,13H,4-7,9-11H2,1H3
• InChIKey: ZQMZIVPAZVYVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.610345
• LogD (pH = 7.4): 0.6103451
• Log P: 0.6103451
• 摩尔折射率: 94.9648 cm^3
• 极化性: 35.876225 Å^3
• 极化表面积: 96.15 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: 8
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 5