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

• ChemBase编号: 673668
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H21N3O3/c1-10(2)23-13-7-6-11(9-14(13)22-3)16-19-12-5-4-8-18-17(21)15(12)20-16/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: NFFFGPNZWFNJCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.045034
• LogD (pH = 7.4): 2.034606
• Log P: 2.046304
• 摩尔折射率: 97.7534 cm^3
• 极化性: 33.766655 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.2
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4