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

• ChemBase编号: 785512
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCCCO1
• InChI: InChI=1S/C19H27N3O4/c1-2-25-16-7-5-15(6-8-16)14-21-11-9-20-19(24)17(21)13-18(23)22-10-3-4-12-26-22/h5-8,17H,2-4,9-14H2,1H3,(H,20,24)
• InChIKey: YELSEUFKMATSMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -1.11
• 极化表面积: 71.11 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.880722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3098669
• LogD (pH = 7.4): 0.9425811
• Log P: 0.9612333
• 摩尔折射率: 97.6831 cm^3
• 极化性: 38.142918 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6