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

• ChemBase编号: 709348
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(oc(n1)CNC(=O)C1Cc2c(OC1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-25-16-7-8-17-14(10-16)9-15(12-26-17)19(24)21-11-18-22-23-20(27-18)13-5-3-2-4-6-13/h2-8,10,15H,9,11-12H2,1H3,(H,21,24)
• InChIKey: JTSDWPDPRUOUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.531177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7415954
• LogD (pH = 7.4): 1.7415925
• Log P: 1.7415954
• 摩尔折射率: 109.6666 cm^3
• 极化性: 38.20027 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: 1.39
• LOG S: -3.05
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5