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

• ChemBase编号: 666400
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12nc(c3nc(no3)CCOC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COCCc1noc(n1)c1[nH]c2c(n1)C(=O)NCC(C2)c1cccc(c1)OC
• InChI: InChI=1S/C19H21N5O4/c1-26-7-6-15-22-19(28-24-15)17-21-14-9-12(10-20-18(25)16(14)23-17)11-4-3-5-13(8-11)27-2/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,20,25)(H,21,23)
• InChIKey: KUDYKWACTQDJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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: 6.2778897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4238917
• LogD (pH = 7.4): 0.78450114
• Log P: 1.4808028
• 摩尔折射率: 123.0481 cm^3
• 极化性: 37.773247 Å^3
• 极化表面积: 115.16 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: 7
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.48
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 6