({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 326799
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: c1(onc(c1)C)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C14H21N3OS/c1-11-5-13(18-15-11)8-17(4)9-14-6-12(10-19-14)7-16(2)3/h5-6,10H,7-9H2,1-4H3
• InChIKey: AFCXEGMHHQUCBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(3-methylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5326247
• LogD (pH = 7.4): 0.7270661
• Log P: 1.9093106
• 摩尔折射率: 80.5569 cm^3
• 极化性: 30.411892 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.6
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6