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

• ChemBase编号: 407695
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(on1)CCCC(=O)N1C(CC(=O)O)COCC1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H23N3O5/c1-13-5-2-3-6-15(13)19-20-16(27-21-19)7-4-8-17(23)22-9-10-26-12-14(22)11-18(24)25/h2-3,5-6,14H,4,7-12H2,1H3,(H,24,25)
• InChIKey: VJFCXBLDNVPYTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.411299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1157434
• LogD (pH = 7.4): -0.655158
• Log P: 2.2371187
• 摩尔折射率: 108.2057 cm^3
• 极化性: 37.642887 Å^3
• 极化表面积: 105.76 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: 1
• Log P: 2.42
• LOG S: -3.99
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7