2-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 548939
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2c(c(c(cc2)OC)C)OC)CCC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C22H27N3O2/c1-14-7-9-17-18(12-14)24-22(23-17)19-6-5-11-25(19)13-16-8-10-20(26-3)15(2)21(16)27-4/h7-10,12,19H,5-6,11,13H2,1-4H3,(H,23,24)
• InChIKey: RNLASHJSDOOTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-[1-(2,4-dimethoxy-3-methylbenzyl)pyrrolidin-2-yl]-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.61371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8026514
• LogD (pH = 7.4): 4.1759586
• Log P: 4.3277946
• 摩尔折射率: 107.7459 cm^3
• 极化性: 42.83261 Å^3
• 极化表面积: 50.38 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: 3.77
• LOG S: -4.08
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5