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

• ChemBase编号: 600802
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(oc(n1)CN(C(=O)C1Oc2c(CC1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H19N3O3/c1-23(13-18-21-22-19(26-18)15-8-3-2-4-9-15)20(24)17-12-11-14-7-5-6-10-16(14)25-17/h2-10,17H,11-13H2,1H3
• InChIKey: VMDOZPCPJQEXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.573603
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4342303
• LogD (pH = 7.4): 2.4342303
• Log P: 2.4342303
• 摩尔折射率: 107.8441 cm^3
• 极化性: 37.512554 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.38
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4