5-{2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 464642
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: N1(C(C(=O)NCC1)C)Cc1cc(c(OCc2oc(C(=O)O)cc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(o1)C(=O)O)CN1CCNC(=O)C1C
• InChI: InChI=1S/C19H22N2O6/c1-12-18(22)20-7-8-21(12)10-13-3-5-15(17(9-13)25-2)26-11-14-4-6-16(27-14)19(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: VWCMBTUXTUNKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1114388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.312315
• LogD (pH = 7.4): -2.163697
• Log P: -1.199696
• 摩尔折射率: 96.9927 cm^3
• 极化性: 37.286507 Å^3
• 极化表面积: 101.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.31
• 极化表面积: 101.24 Å^2
• 可自由旋转的化学键: 7