7,7-dimethyl-2-[(2R)-oxolan-2-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 741430
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)[C@@H]1OCCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)[C@H]1CCCO1)(C)C
• InChI: InChI=1S/C13H19N3O2/c1-13(2)6-8-10(12(17)14-7-13)16-11(15-8)9-4-3-5-18-9/h9H,3-7H2,1-2H3,(H,14,17)(H,15,16)/t9-/m1/s1
• InChIKey: VTDGMGUKOHSHJG-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[(2R)-oxolan-2-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[(2R)-oxolan-2-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[(2R)-tetrahydrofuran-2-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.4146385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87234414
• LogD (pH = 7.4): 0.83819264
• Log P: 0.87316394
• 摩尔折射率: 67.6081 cm^3
• 极化性: 25.818233 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.75
• LOG S: -1.66
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1