3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 389976
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: C1(=O)N(CC(=O)N2CCN(Cc3sccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CN1CCOC1=O
• InChI: InChI=1S/C15H21N3O3S/c19-14(12-18-8-9-21-15(18)20)17-5-2-4-16(6-7-17)11-13-3-1-10-22-13/h1,3,10H,2,4-9,11-12H2
• InChIKey: VQDFYEVJEMQJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.8988177
• LogD (pH = 7.4): -0.13986906
• Log P: 0.5276566
• 摩尔折射率: 84.0321 cm^3
• 极化性: 32.48026 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.375399
• 质子受体: 3