N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 317572
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: c1(nonc1C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1nonc1C
• InChI: InChI=1S/C15H17N3O4/c1-9-14(18-22-17-9)15(19)16-7-10-5-11-3-4-12(20-2)6-13(11)21-8-10/h3-4,6,10H,5,7-8H2,1-2H3,(H,16,19)
• InChIKey: YMNDBECKQRNPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.678948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78441614
• LogD (pH = 7.4): 0.7843962
• Log P: 0.78441644
• 摩尔折射率: 79.5584 cm^3
• 极化性: 29.567741 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.72
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 4