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

• ChemBase编号: 398398
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H17N3O3S/c22-18(13-8-12-4-1-2-6-15(12)23-11-13)19-10-16-20-17(24-21-16)9-14-5-3-7-25-14/h1-7,13H,8-11H2,(H,19,22)
• InChIKey: YAVXSSCSCOCMFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0234227
• LogD (pH = 7.4): 3.0234191
• Log P: 3.0234227
• 摩尔折射率: 94.0285 cm^3
• 极化性: 35.454735 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5