3-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 422548
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCc3c(C1)nc[nH]3)c(=O)o2
• InChI: InChI=1S/C17H18N4O3/c1-11-2-3-15-14(8-11)21(17(23)24-15)7-5-16(22)20-6-4-12-13(9-20)19-10-18-12/h2-3,8,10H,4-7,9H2,1H3,(H,18,19)
• InChIKey: RXAKPRMTKMBHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-5-methyl-1,3-benzoxazol-2-one
• 别名: 5-methyl-3-[3-oxo-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propyl]-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.048124827
• LogD (pH = 7.4): 0.46651128
• Log P: 0.4831828
• 摩尔折射率: 87.1636 cm^3
• 极化性: 33.046963 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 3