5-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 531617
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c([nH]c2c1cc(C(=O)N1CC(OCC1)Cc1ccc(cc1)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-22-19-8-5-16(12-20(19)23-14)21(25)24-9-10-27-18(13-24)11-15-3-6-17(26-2)7-4-15/h3-8,12,18H,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: MDASRCWBAKKIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 5-{[2-(4-methoxybenzyl)-4-morpholinyl]carbonyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.201807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0965312
• LogD (pH = 7.4): 2.3721683
• Log P: 2.3772907
• 摩尔折射率: 102.8565 cm^3
• 极化性: 40.521286 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.97
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4