3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 856942
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c27-22(26-12-4-5-14-29-26)16-21-23(28)24-11-13-25(21)17-18-7-6-10-20(15-18)30-19-8-2-1-3-9-19/h1-3,6-10,15,21H,4-5,11-14,16-17H2,(H,24,28)
• InChIKey: RCHPPANVJFFOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.74957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6808045
• LogD (pH = 7.4): 2.2472363
• Log P: 2.262384
• 摩尔折射率: 112.7121 cm^3
• 极化性: 44.092148 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -2.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6