2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 676276
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2nc3c(n2C)cccc3)c(n(c(c1)C)CCOC)C
• Canonical SMILES: COCCn1c(C)cc(c1C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H21N3O/c1-12-11-14(13(2)20(12)9-10-21-4)17-18-15-7-5-6-8-16(15)19(17)3/h5-8,11H,9-10H2,1-4H3
• InChIKey: LHYYUQQUKBNVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0750442
• LogD (pH = 7.4): 3.1624112
• Log P: 3.1636577
• 摩尔折射率: 95.9652 cm^3
• 极化性: 34.092606 Å^3
• 极化表面积: 31.98 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.07
• 极化表面积: 31.98 Å^2
• 可自由旋转的化学键: 4