8-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 671270
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-26-17-9-5-8-15-12-16(13-27-19(15)17)21(25)22-11-10-18-23-20(24-28-18)14-6-3-2-4-7-14/h2-9,16H,10-13H2,1H3,(H,22,25)
• InChIKey: GTAMCWNREFCXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.043593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1442437
• LogD (pH = 7.4): 3.1442437
• Log P: 3.1442437
• 摩尔折射率: 114.366 cm^3
• 极化性: 40.03965 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: 3.12
• LOG S: -4.63
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6