3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-2,5-dimethyl-1H-pyrrole

• ChemBase编号: 520591
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H26N2O2/c1-6-22-15(4)10-18(16(22)5)20(23)21-11-17(12-21)24-19-13(2)8-7-9-14(19)3/h7-10,17H,6,11-12H2,1-5H3
• InChIKey: DYCSJULHGBUACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-2,5-dimethyl-1H-pyrrole
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-2,5-dimethylpyrrole
• 别名: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-ethyl-2,5-dimethyl-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8898635
• LogD (pH = 7.4): 3.8898635
• Log P: 3.8898635
• 摩尔折射率: 97.9691 cm^3
• 极化性: 36.598057 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: 3.08
• LOG S: -4.21
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4