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

• ChemBase编号: 783895
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c12nc(c3n(cnn3)CCOC)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COCCn1cnnc1c1[nH]c2c(n1)C(=O)NCC(C2)c1ccccc1OC
• InChI: InChI=1S/C19H22N6O3/c1-27-8-7-25-11-21-24-18(25)17-22-14-9-12(10-20-19(26)16(14)23-17)13-5-3-4-6-15(13)28-2/h3-6,11-12H,7-10H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: XVDDTXRWHDKDCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6299467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40169176
• LogD (pH = 7.4): 0.23385082
• Log P: 0.40469286
• 摩尔折射率: 125.766 cm^3
• 极化性: 38.54782 Å^3
• 极化表面积: 106.95 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: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.05
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 6