methyl 2-(1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 727382
• 分子式: C18H23ClN2O5
• 平均质量: 382.83862
• 单一同位素质量: 382.12954953
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)Cc1cc(c(c(c1)OC)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN1CCNC(=O)C1CC(=O)OC
• InChI: InChI=1S/C18H23ClN2O5/c1-4-7-26-17-13(19)8-12(9-15(17)24-2)11-21-6-5-20-18(23)14(21)10-16(22)25-3/h4,8-9,14H,1,5-7,10-11H2,2-3H3,(H,20,23)
• InChIKey: YAOQQCYAMZKZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl {1-[4-(allyloxy)-3-chloro-5-methoxybenzyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 12.923269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6736743
• LogD (pH = 7.4): 1.7298639
• Log P: 1.7306328
• 摩尔折射率: 97.6275 cm^3
• 极化性: 38.267975 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.43
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9