2-methyl-4-[5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 758987
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C17H21NO2S/c1-13-5-6-14(20-13)11-18(4)12-16-8-7-15(21-16)9-10-17(2,3)19/h5-8,19H,11-12H2,1-4H3
• InChIKey: IZSUFCAMACHBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)thiophen-2-yl]but-3-yn-2-ol
• 别名: 2-methyl-4-[5-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-thienyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0676973
• LogD (pH = 7.4): 2.7992425
• Log P: 3.3478904
• 摩尔折射率: 84.9327 cm^3
• 极化性: 32.976147 Å^3
• 极化表面积: 36.61 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.61
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 6