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

• ChemBase编号: 821608
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N1CCCOCC1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCOCCC1
• InChI: InChI=1S/C20H29N3O4/c1-2-27-18-7-4-3-6-16(18)15-23-10-8-21-20(25)17(23)14-19(24)22-9-5-12-26-13-11-22/h3-4,6-7,17H,2,5,8-15H2,1H3,(H,21,25)
• InChIKey: ACPPFNOFDNEUIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35739172
• LogD (pH = 7.4): 0.22961965
• Log P: 0.24579223
• 摩尔折射率: 102.7318 cm^3
• 极化性: 39.979626 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: 0.25
• LOG S: -3.46
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6