2-{3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}-7-methyl-1H-1,3-benzodiazole

• ChemBase编号: 610966
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1([nH]c2c(n1)cccc2C)c1c(c(OC)ccc1)OCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1OCCN1CCOCC1)c1[nH]c2c(n1)cccc2C
• InChI: InChI=1S/C21H25N3O3/c1-15-5-3-7-17-19(15)23-21(22-17)16-6-4-8-18(25-2)20(16)27-14-11-24-9-12-26-13-10-24/h3-8H,9-14H2,1-2H3,(H,22,23)
• InChIKey: CKUCMGLBFBGNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}-7-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{3-methoxy-2-[2-(morpholin-4-yl)ethoxy]phenyl}-4-methyl-3H-1,3-benzodiazole
• 别名: 2-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-7-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.460464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0851226
• LogD (pH = 7.4): 3.2330093
• Log P: 3.2824972
• 摩尔折射率: 115.1313 cm^3
• 极化性: 42.43086 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.82
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6