(3S)-1-ethyl-3-methyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one

• ChemBase编号: 585869
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2noc(c2)COc2cc3c(cc2)CCCC3)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H27N3O4/c1-3-24-10-11-25(15(2)21(24)26)22(27)20-13-19(29-23-20)14-28-18-9-8-16-6-4-5-7-17(16)12-18/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3/t15-/m0/s1
• InChIKey: MWUROYCHYQDUII-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-3-methyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-3-methyl-4-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperazin-2-one
• 别名: (3S*)-1-ethyl-3-methyl-4-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.629274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8331313
• LogD (pH = 7.4): 2.8331313
• Log P: 2.8331313
• 摩尔折射率: 109.409 cm^3
• 极化性: 41.153397 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.56
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4