2-(4-chloro-2-methylphenoxy)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 615268
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(Cn2nccc2)OCCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H22ClN3O3/c1-14-10-15(19)4-5-17(14)25-13-18(23)21-7-3-9-24-16(11-21)12-22-8-2-6-20-22/h2,4-6,8,10,16H,3,7,9,11-13H2,1H3
• InChIKey: MCWRTWPHRKRLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(4-chloro-2-methylphenoxy)acetyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• Acid pKa: 16.560984
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1821117
• LogD (pH = 7.4): 2.182239
• Log P: 2.1822407
• 摩尔折射率: 106.6699 cm^3
• 极化性: 36.979046 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.95
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5