2-(4-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetic acid

• ChemBase编号: 660568
• 分子式: C16H19N3O6
• 平均质量: 349.33856
• 单一同位素质量: 349.12738534
• SMILES: c1(nc(on1)CCCC(=O)N1C(CC(=O)O)COCC1)c1occc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H19N3O6/c20-14(19-6-8-23-10-11(19)9-15(21)22)5-1-4-13-17-16(18-25-13)12-3-2-7-24-12/h2-3,7,11H,1,4-6,8-10H2,(H,21,22)
• InChIKey: CVTTYWHSXXVCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetic acid
• 别名: (4-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.4048853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3343808
• LogD (pH = 7.4): -2.1044862
• Log P: 0.7929079
• 摩尔折射率: 95.5554 cm^3
• 极化性: 32.881416 Å^3
• 极化表面积: 118.9 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: 8
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 118.9 Å^2
• 可自由旋转的化学键: 7