1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 618004
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c([nH]c2c1cc(CC(=O)N1CC(OCC1)Cc1cc(OC)ccc1)cc2)C
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H25N3O3/c1-15-23-20-7-6-17(12-21(20)24-15)13-22(26)25-8-9-28-19(14-25)11-16-4-3-5-18(10-16)27-2/h3-7,10,12,19H,8-9,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: TZASQKUCGZEYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethanone
• 别名: 5-{2-[2-(3-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.677128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6009607
• LogD (pH = 7.4): 2.327176
• Log P: 2.3574562
• 摩尔折射率: 106.9079 cm^3
• 极化性: 42.57768 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5