2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepane

• ChemBase编号: 368998
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(OCCC1)C
• Canonical SMILES: CC1OCCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-13-11-19(8-5-9-20-13)12-15-10-17-18-16(15)14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,17,18)
• InChIKey: QWDCFRGCSXQIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepane
• IUPAC传统名: 2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepane
• 别名: 2-methyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 14.475441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44786814
• LogD (pH = 7.4): 1.2821605
• Log P: 2.5099366
• 摩尔折射率: 81.411 cm^3
• 极化性: 32.50113 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: 2.92
• LOG S: -2.67
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3