2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 861501
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H25N3O2/c1-13-6-7-14-15(11-13)21-17(20-14)16-5-3-10-22(16)18(23)19(12-24-2)8-4-9-19/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: YQIFNJOQPWDFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[1-(methoxymethyl)cyclobutanecarbonyl]pyrrolidin-2-yl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-pyrrolidinyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6125712
• LogD (pH = 7.4): 2.7723339
• Log P: 2.7748713
• 摩尔折射率: 92.464 cm^3
• 极化性: 37.105785 Å^3
• 极化表面积: 58.22 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: 2.07
• LOG S: -3.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4