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

• ChemBase编号: 703070
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12nc(c3nc(on3)COC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COCc1onc(n1)c1[nH]c2c(n1)C(=O)NCC(C2)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O4/c1-25-9-14-21-17(23-27-14)16-20-13-7-11(8-19-18(24)15(13)22-16)10-4-3-5-12(6-10)26-2/h3-6,11H,7-9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: REWFPYXDYQLBJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.6452017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2643262
• LogD (pH = 7.4): 0.7204572
• Log P: 1.2900224
• 摩尔折射率: 118.4745 cm^3
• 极化性: 36.016617 Å^3
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -3.45
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 5