dimethyl({5-[(2-phenylazetidin-1-yl)methyl]thiophen-3-yl}methyl)amine

• ChemBase编号: 823296
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: N1(C(CC1)c1ccccc1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC1c1ccccc1)C
• InChI: InChI=1S/C17H22N2S/c1-18(2)11-14-10-16(20-13-14)12-19-9-8-17(19)15-6-4-3-5-7-15/h3-7,10,13,17H,8-9,11-12H2,1-2H3
• InChIKey: WJAKBOWUTYVKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[(2-phenylazetidin-1-yl)methyl]thiophen-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[(2-phenylazetidin-1-yl)methyl]thiophen-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[(2-phenylazetidin-1-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7797569
• LogD (pH = 7.4): 1.7215041
• Log P: 3.4415958
• 摩尔折射率: 87.2125 cm^3
• 极化性: 33.808098 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5