4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 740385
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C1(C(=O)N2CC(Cn3nccc3)OCCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H22FN3O2/c20-16-5-3-15(4-6-16)19(7-8-19)18(24)22-10-2-12-25-17(13-22)14-23-11-1-9-21-23/h1,3-6,9,11,17H,2,7-8,10,12-14H2
• InChIKey: CPXGUWODZTZHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1600585
• LogD (pH = 7.4): 2.1601858
• Log P: 2.1601875
• 摩尔折射率: 103.0734 cm^3
• 极化性: 35.271908 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4