3-(3-methylphenoxy)-1-(thiophen-2-ylmethyl)azetidine

• ChemBase编号: 455572
• 分子式: C15H17NOS
• 平均质量: 259.36658
• 单一同位素质量: 259.10308517
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1sccc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cccs1
• InChI: InChI=1S/C15H17NOS/c1-12-4-2-5-13(8-12)17-14-9-16(10-14)11-15-6-3-7-18-15/h2-8,14H,9-11H2,1H3
• InChIKey: ZVAYIBBJYGMHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenoxy)-1-(thiophen-2-ylmethyl)azetidine
• IUPAC传统名: 3-(3-methylphenoxy)-1-(thiophen-2-ylmethyl)azetidine
• 别名: 3-(3-methylphenoxy)-1-(2-thienylmethyl)azetidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5120058
• LogD (pH = 7.4): 3.7665234
• Log P: 3.8732371
• 摩尔折射率: 74.7852 cm^3
• 极化性: 29.178202 Å^3
• 极化表面积: 12.47 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: 3.24
• LOG S: -2.85
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4