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

• ChemBase编号: 855943
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: n1c(noc1CNC(=O)C1Cc2c(OC1)cc(cc2)OC)Cc1sccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C19H19N3O4S/c1-24-14-5-4-12-7-13(11-25-16(12)8-14)19(23)20-10-18-21-17(22-26-18)9-15-3-2-6-27-15/h2-6,8,13H,7,9-11H2,1H3,(H,20,23)
• InChIKey: QHWLDQOAKXHTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.216889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8273385
• LogD (pH = 7.4): 2.8273325
• Log P: 2.8273387
• 摩尔折射率: 100.4917 cm^3
• 极化性: 37.999702 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6