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

• ChemBase编号: 555823
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: c1(cc2c(cc1C)OCO2)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C21H25NO4/c1-15-8-20-21(26-14-25-20)11-17(15)12-22-6-7-24-19(13-22)10-16-4-3-5-18(9-16)23-2/h3-5,8-9,11,19H,6-7,10,12-14H2,1-2H3
• InChIKey: BXPOBKVZTIXNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(6-methyl-1,3-benzodioxol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3186955
• LogD (pH = 7.4): 3.624705
• Log P: 3.748027
• 摩尔折射率: 99.9843 cm^3
• 极化性: 39.123894 Å^3
• 极化表面积: 40.16 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.32
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 4