4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 742720
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O5/c1-22-17-10-19-18(25-14-26-19)9-15(17)11-21-3-2-6-24-16(13-21)12-20-4-7-23-8-5-20/h9-10,16H,2-8,11-14H2,1H3
• InChIKey: SZPMKBDKDBLCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.278457
• LogD (pH = 7.4): 0.615719
• Log P: 1.0815752
• 摩尔折射率: 97.5345 cm^3
• 极化性: 38.565205 Å^3
• 极化表面积: 52.63 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: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.43
• 极化表面积: 52.63 Å^2
• 可自由旋转的化学键: 5