1-(2-methoxyphenyl)-4-(2-methyloxolane-2-carbonyl)piperazin-2-one

• ChemBase编号: 554101
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)CN(C(=O)C2(OCCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C17H22N2O4/c1-17(8-5-11-23-17)16(21)18-9-10-19(15(20)12-18)13-6-3-4-7-14(13)22-2/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: MSZRFHWJVVDFLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(2-methyloxolane-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(2-methyloxolane-2-carbonyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(2-methyltetrahydro-2-furanyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.252966
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.740617
• LogD (pH = 7.4): 0.740617
• Log P: 0.740617
• 摩尔折射率: 84.6843 cm^3
• 极化性: 32.935673 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3