[(5-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 375195
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(n(Cc2noc(c2)C2CC2)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)c1nccn1Cc1noc(c1)C1CC1)C
• InChI: InChI=1S/C17H20N4OS/c1-20(2)9-12-7-16(23-11-12)17-18-5-6-21(17)10-14-8-15(22-19-14)13-3-4-13/h5-8,11,13H,3-4,9-10H2,1-2H3
• InChIKey: RTUDZGWHDZIDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(5-cyclopropylisoxazol-3-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3671132
• LogD (pH = 7.4): 1.5311538
• Log P: 2.615588
• 摩尔折射率: 102.3192 cm^3
• 极化性: 35.177895 Å^3
• 极化表面积: 47.09 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: 1.55
• LOG S: -1.91
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6