5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 355550
• 分子式: C14H14N4O4S
• 平均质量: 334.35036
• 单一同位素质量: 334.07357595
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc2n(c(=O)oc2cc1)C
• Canonical SMILES: Cn1c(=O)oc2c1cc(cc2)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H14N4O4S/c1-17-12-6-9(2-3-13(12)22-14(17)19)23(20,21)18-5-4-10-11(7-18)16-8-15-10/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
• InChIKey: HAPCLSJZWLRQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.431983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.853178
• LogD (pH = 7.4): -0.34822953
• Log P: -0.33226126
• 摩尔折射率: 81.6741 cm^3
• 极化性: 31.746244 Å^3
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.95
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 1