1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 323777
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-13-19-17(20-25-13)11-21-6-8-22(9-7-21)18(23)15-10-14-4-2-3-5-16(14)24-12-15/h2-5,15H,6-12H2,1H3
• InChIKey: BEJLMDJBCCNQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3453785
• LogD (pH = 7.4): 1.3688294
• Log P: 1.3691367
• 摩尔折射率: 93.3635 cm^3
• 极化性: 35.351772 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.09
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3