1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 859556
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2Cc3c(OC2)ccc(c3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-20-18(21-27-13)11-22-5-7-23(8-6-22)19(24)15-9-14-10-16(25-2)3-4-17(14)26-12-15/h3-4,10,15H,5-9,11-12H2,1-2H3
• InChIKey: XDFGKDILGDCHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1492944
• LogD (pH = 7.4): 1.1727452
• Log P: 1.1730525
• 摩尔折射率: 99.8267 cm^3
• 极化性: 37.891506 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4