1-(4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 756550
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(scc(c1)CN(Cc1ncccc1)CC1OCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N2O2S/c1-14(21)18-9-15(13-23-18)10-20(12-17-6-4-8-22-17)11-16-5-2-3-7-19-16/h2-3,5,7,9,13,17H,4,6,8,10-12H2,1H3
• InChIKey: SDCSJELIHGEKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0015862
• LogD (pH = 7.4): 2.3841245
• Log P: 2.392033
• 摩尔折射率: 92.0816 cm^3
• 极化性: 35.801525 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -0.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7