(3S)-4-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 349120
• 分子式: C18H20ClN3O5
• 平均质量: 393.8215
• 单一同位素质量: 393.10914844
• SMILES: N1(C(=O)c2noc(c2)COc2c(cc(cc2)Cl)OC)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C18H20ClN3O5/c1-11-17(23)21(2)6-7-22(11)18(24)14-9-13(27-20-14)10-26-15-5-4-12(19)8-16(15)25-3/h4-5,8-9,11H,6-7,10H2,1-3H3/t11-/m0/s1
• InChIKey: OYHGKZQAFCTWOH-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-[5-(4-chloro-2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: (3S)-4-({5-[(4-chloro-2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.661959
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4704425
• LogD (pH = 7.4): 1.4704425
• Log P: 1.4704425
• 摩尔折射率: 98.4462 cm^3
• 极化性: 37.339264 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.08
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4