4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane

• ChemBase编号: 415031
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCCOCC1
• Canonical SMILES: Cc1[nH]c(nc1CN1CCOCCC1)c1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-13-15(12-19-8-5-10-20-11-9-19)18-16(17-13)14-6-3-2-4-7-14/h2-4,6-7H,5,8-12H2,1H3,(H,17,18)
• InChIKey: QKMFXBREWZSGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane
• IUPAC传统名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane
• 别名: 4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 12.520186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.00377245
• LogD (pH = 7.4): 1.6035166
• Log P: 1.9434353
• 摩尔折射率: 91.2245 cm^3
• 极化性: 31.722946 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.03
• LOG S: -2.52
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3