2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-(4-methylpiperazine-1-carbonyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 776038
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: C1(C(=O)N2CCN(CC2)C)CN(C(=O)CSc2oc(nn2)C)CCO1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1OCCN(C1)C(=O)CSc1nnc(o1)C
• InChI: InChI=1S/C15H23N5O4S/c1-11-16-17-15(24-11)25-10-13(21)20-7-8-23-12(9-20)14(22)19-5-3-18(2)4-6-19/h12H,3-10H2,1-2H3
• InChIKey: XHMKXPKBOUSQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-(4-methylpiperazine-1-carbonyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-(4-methylpiperazine-1-carbonyl)morpholin-4-yl]ethanone
• 别名: 4-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2-[(4-methyl-1-piperazinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 17.578878
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1548553
• LogD (pH = 7.4): -1.9394814
• Log P: -1.8437554
• 摩尔折射率: 94.0744 cm^3
• 极化性: 35.71395 Å^3
• 极化表面积: 92.01 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: -0.82
• LOG S: -2.5
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 4