1-methyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-5-phenyl-1H-pyrrole

• ChemBase编号: 782229
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C22H22N2O2/c1-16-8-6-7-11-21(16)26-18-14-24(15-18)22(25)20-13-12-19(23(20)2)17-9-4-3-5-10-17/h3-13,18H,14-15H2,1-2H3
• InChIKey: DINLDWHEGILJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-5-phenyl-1H-pyrrole
• IUPAC传统名: 1-methyl-2-[3-(2-methylphenoxy)azetidine-1-carbonyl]-5-phenylpyrrole
• 别名: 1-methyl-2-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-5-phenyl-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.107739
• LogD (pH = 7.4): 4.107739
• Log P: 4.107739
• 摩尔折射率: 102.7711 cm^3
• 极化性: 40.43815 Å^3
• 极化表面积: 34.47 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: 2.71
• LOG S: -4.04
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4