N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 411112
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(c2nnc(o2)CCC(=O)NCC2c3c(CCO2)cccc3)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-13-11-17(14(2)27-13)21-24-23-20(28-21)8-7-19(25)22-12-18-16-6-4-3-5-15(16)9-10-26-18/h3-6,11,18H,7-10,12H2,1-2H3,(H,22,25)
• InChIKey: HSFQERUICQLRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.973677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6606381
• LogD (pH = 7.4): 1.6606381
• Log P: 1.6606381
• 摩尔折射率: 115.5868 cm^3
• 极化性: 39.718567 Å^3
• 极化表面积: 90.39 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: 1.0
• LOG S: -5.18
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6