2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 562167
• 分子式: C11H13N5O3
• 平均质量: 263.25262
• 单一同位素质量: 263.1018393
• SMILES: c12nc(c3nc(on3)COC)[nH]c1CCCNC2=O
• Canonical SMILES: COCc1onc(n1)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C11H13N5O3/c1-18-5-7-14-10(16-19-7)9-13-6-3-2-4-12-11(17)8(6)15-9/h2-5H2,1H3,(H,12,17)(H,13,15)
• InChIKey: FTDSJCNRIIROQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.0534625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14223643
• LogD (pH = 7.4): -0.80165
• Log P: -0.05194148
• 摩尔折射率: 87.4447 cm^3
• 极化性: 24.063684 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.53
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 3