methyl 4-(2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase编号: 350898
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C21H29N3O5/c1-28-18-9-4-3-7-16(18)8-6-13-24-14-12-23-21(27)17(24)15-19(25)22-11-5-10-20(26)29-2/h3-4,6-9,17H,5,10-15H2,1-2H3,(H,22,25)(H,23,27)/b8-6+
• InChIKey: SECWRVNCBMVWFY-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC传统名: methyl 4-(2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamido)butanoate
• 别名: methyl 4-[({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetyl)amino]butanoate

理论计算性质

JChem

• Acid pKa: 13.804952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12644729
• LogD (pH = 7.4): 0.57323694
• Log P: 0.5833159
• 摩尔折射率: 109.7733 cm^3
• 极化性: 42.467243 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.31
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9