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

• ChemBase编号: 853063
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(c(OC)ccc1)OCCC
• Canonical SMILES: CCCOc1c(OC)cccc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H21N3O3/c1-3-10-23-15-11(6-4-8-13(15)22-2)16-19-12-7-5-9-18-17(21)14(12)20-16/h4,6,8H,3,5,7,9-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: QISGOIJULHOGTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.488749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.151358
• LogD (pH = 7.4): 2.1225283
• Log P: 2.1522515
• 摩尔折射率: 97.8586 cm^3
• 极化性: 33.773502 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5