5-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 625305
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCn1c(=O)oc2c1cc(cc2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H18N4O5/c1-10-2-3-15-13(6-10)21(18(26)27-15)5-4-16(23)22-8-12-11(19-9-20-12)7-14(22)17(24)25/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: WSGBVOOQGNCAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0996752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2120272
• LogD (pH = 7.4): -2.4333665
• Log P: -1.1372237
• 摩尔折射率: 92.9935 cm^3
• 极化性: 35.493816 Å^3
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.27
• 极化表面积: 121.43 Å^2
• 可自由旋转的化学键: 4