1-(4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 727338
• 分子式: C17H23NO2S
• 平均质量: 305.43502
• 单一同位素质量: 305.14494998
• SMILES: c1(scc(c1)CN(Cc1occc1)C(C(C)C)C)C(=O)C
• Canonical SMILES: CC(C(N(Cc1ccco1)Cc1csc(c1)C(=O)C)C)C
• InChI: InChI=1S/C17H23NO2S/c1-12(2)13(3)18(10-16-6-5-7-20-16)9-15-8-17(14(4)19)21-11-15/h5-8,11-13H,9-10H2,1-4H3
• InChIKey: KDLLPYBXVVECHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(furan-2-ylmethyl)(3-methylbutan-2-yl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1,2-dimethylpropyl)(2-furylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913739
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6722002
• LogD (pH = 7.4): 3.3706093
• Log P: 3.8307695
• 摩尔折射率: 87.0599 cm^3
• 极化性: 33.598377 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.75
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 7