1-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 415746
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(noc2c1CCCC2)CN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C16H20N2O2S/c1-11(19)16-7-12(10-21-16)8-18(2)9-14-13-5-3-4-6-15(13)20-17-14/h7,10H,3-6,8-9H2,1-2H3
• InChIKey: YOPBQFMOADKUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4612067
• LogD (pH = 7.4): 2.7663288
• Log P: 2.7720098
• 摩尔折射率: 84.9395 cm^3
• 极化性: 31.850676 Å^3
• 极化表面积: 46.34 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.49
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5