N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 447815
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: n1c(noc1CNC(=O)c1cc2c(OCCO2)cc1)Cc1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H15N3O4S/c21-17(11-3-4-13-14(8-11)23-6-5-22-13)18-10-16-19-15(20-24-16)9-12-2-1-7-25-12/h1-4,7-8H,5-6,9-10H2,(H,18,21)
• InChIKey: DPUGIJKPSLSYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.216676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3626435
• LogD (pH = 7.4): 2.3626435
• Log P: 2.3626435
• 摩尔折射率: 91.7824 cm^3
• 极化性: 34.13944 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5