1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 442430
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(noc1C)CN1CCN(C(=O)CCN2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)CCN1CCCCO1
• InChI: InChI=1S/C15H25N5O3/c1-13-16-14(17-23-13)12-18-7-9-19(10-8-18)15(21)4-6-20-5-2-3-11-22-20/h2-12H2,1H3
• InChIKey: QMTZIJMARRUMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 2-(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3009077
• LogD (pH = 7.4): -0.27408585
• Log P: -0.27373344
• 摩尔折射率: 86.1111 cm^3
• 极化性: 32.861084 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.02
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5