4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 845449
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cc2OCOc2cc1OC
• InChI: InChI=1S/C21H25NO5/c1-23-17-5-3-4-15(8-17)9-18-13-22(6-7-25-18)12-16-10-20-21(27-14-26-20)11-19(16)24-2/h3-5,8,10-11,18H,6-7,9,12-14H2,1-2H3
• InChIKey: YCTYNRZRTDJTHN-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-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2761512
• LogD (pH = 7.4): 3.0487301
• Log P: 3.0769346
• 摩尔折射率: 101.4063 cm^3
• 极化性: 39.883343 Å^3
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.46
• 极化表面积: 49.39 Å^2
• 可自由旋转的化学键: 6