(3S)-4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 479089
• 分子式: C18H19F2N3O4
• 平均质量: 379.3579664
• 单一同位素质量: 379.13436254
• SMILES: N1(C(=O)c2noc(c2)COc2c(cc(cc2)F)F)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O4/c1-3-22-6-7-23(11(2)17(22)24)18(25)15-9-13(27-21-15)10-26-16-5-4-12(19)8-14(16)20/h4-5,8-9,11H,3,6-7,10H2,1-2H3/t11-/m0/s1
• InChIKey: UUISXPGAJNKYKH-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-ethyl-3-methyl-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): 1.6662809
• LogD (pH = 7.4): 1.6662809
• Log P: 1.6662809
• 摩尔折射率: 92.3596 cm^3
• 极化性: 34.227535 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: 2.79
• LOG S: -2.79
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4