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

• ChemBase编号: 359469
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2c([nH]cn2)CC1)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-25-11-7-15-17-13(19-12-20-17)6-8-21(15)9-10-22-14-4-2-3-5-16(14)24-18(22)23/h2-5,12,15H,6-11H2,1H3,(H,19,20)
• InChIKey: DMZUJOQSHBWXDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45823166
• LogD (pH = 7.4): 1.661568
• Log P: 1.8531929
• 摩尔折射率: 99.3245 cm^3
• 极化性: 38.228996 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.5
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 6