7,7-dimethyl-2-(oxan-2-ylmethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 482294
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c12c([nH]c(n1)CC1OCCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CC1CCCCO1)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2)8-11-13(14(19)16-9-15)18-12(17-11)7-10-5-3-4-6-20-10/h10H,3-9H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: DLUUQNOITCEZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(oxan-2-ylmethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(oxan-2-ylmethyl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(tetrahydro-2H-pyran-2-ylmethyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• 极化性: 29.414276 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.687411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.395726
• LogD (pH = 7.4): 1.4005096
• Log P: 1.4025561
• 摩尔折射率: 76.8334 cm^3

Provided by Chembridge

• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.48