2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-pyrrole

• ChemBase编号: 783812
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: N1(C(=O)c2n(ccc2)C)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cccn1C)C
• InChI: InChI=1S/C17H20N2O2/c1-12-6-4-7-13(2)16(12)21-14-10-19(11-14)17(20)15-8-5-9-18(15)3/h4-9,14H,10-11H2,1-3H3
• InChIKey: BIHNZFLRAZNVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.053934
• LogD (pH = 7.4): 3.053934
• Log P: 3.053934
• 摩尔折射率: 82.7986 cm^3
• 极化性: 31.229525 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.35
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 3