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

• ChemBase编号: 670741
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12nc([nH]c1CCCNC2=O)CC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-20(2)14-21(10-12-26-20,15-7-4-3-5-8-15)13-17-23-16-9-6-11-22-19(25)18(16)24-17/h3-5,7-8H,6,9-14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: FJMNFXAOVKKCMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.416841
• LogD (pH = 7.4): 2.4257789
• Log P: 2.4271681
• 摩尔折射率: 101.9516 cm^3
• 极化性: 38.91116 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.11
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3