2-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 330243
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-23-20-6-4-3-5-19(20)22-21(23)15-24-11-12-26-18(14-24)13-16-7-9-17(25-2)10-8-16/h3-10,18H,11-15H2,1-2H3
• InChIKey: GCDFKMUENUJEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1-methyl-1,3-benzodiazole
• 别名: 2-{[2-(4-methoxybenzyl)-4-morpholinyl]methyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5312703
• LogD (pH = 7.4): 3.1750507
• Log P: 3.194473
• 摩尔折射率: 102.3104 cm^3
• 极化性: 41.002007 Å^3
• 极化表面积: 39.52 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: 3.33
• LOG S: -3.31
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4