2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazole

• ChemBase编号: 693379
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3O/c1-23-18-9-8-14(12-15(18)13-22-10-4-5-11-22)19-20-16-6-2-3-7-17(16)21-19/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,20,21)
• InChIKey: DDSJDSLRDUGRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazole
• 别名: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.55769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4080778
• LogD (pH = 7.4): 2.2731323
• Log P: 3.4737973
• 摩尔折射率: 102.617 cm^3
• 极化性: 37.51292 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.98
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4