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

• ChemBase编号: 733184
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O4/c1-21-11-7-9(8-12(22-2)14(11)23-3)15-18-10-5-4-6-17-16(20)13(10)19-15/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: JTFOFVQCAYHLTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.853564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.114085
• LogD (pH = 7.4): 1.1020857
• Log P: 1.1152498
• 摩尔折射率: 95.0492 cm^3
• 极化性: 32.630207 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.32
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 4