4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 822749
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: COc1cc(CN2CCCOC(C2)Cn2cccn2)cc2c1OCO2
• InChI: InChI=1S/C18H23N3O4/c1-22-16-8-14(9-17-18(16)25-13-24-17)10-20-5-3-7-23-15(11-20)12-21-6-2-4-19-21/h2,4,6,8-9,15H,3,5,7,10-13H2,1H3
• InChIKey: SNEVQECWNJTYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.533623
• LogD (pH = 7.4): 1.1251739
• Log P: 1.5110121
• 摩尔折射率: 103.4333 cm^3
• 极化性: 36.035904 Å^3
• 极化表面积: 57.98 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: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.93
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 5