N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 752700
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: n1c(noc1CN(C(=O)C1Oc2c(OC1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C(=O)C1COc2c(O1)cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N4O4/c1-22(10-16-20-17(21-26-16)12-5-4-8-19-9-12)18(23)15-11-24-13-6-2-3-7-14(13)25-15/h2-9,15H,10-11H2,1H3
• InChIKey: ULRHXJWXVJTZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.65088
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6141181
• LogD (pH = 7.4): 1.6198182
• Log P: 1.6198939
• 摩尔折射率: 102.2708 cm^3
• 极化性: 35.498287 Å^3
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 4