2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 320820
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc2c(n1C)cccc2)c1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-22-18-7-3-2-6-17(18)21-20(22)15-8-10-16(11-9-15)25-14-19(24)23-12-4-5-13-23/h2-3,6-11H,4-5,12-14H2,1H3
• InChIKey: MHXHCBCUVUQAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)phenoxy]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(1-methyl-1,3-benzodiazol-2-yl)phenoxy]-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-methyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7397013
• LogD (pH = 7.4): 2.8724568
• Log P: 2.8744693
• 摩尔折射率: 106.6712 cm^3
• 极化性: 38.897625 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 3.24
• LOG S: -4.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4