N-{1-oxo-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl}methanesulfonamide

• ChemBase编号: 572884
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S(=O)(=O)(NC(C(=O)N1CCN(Cc2sccc2)CCC1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C14H23N3O3S2/c1-12(15-22(2,19)20)14(18)17-7-4-6-16(8-9-17)11-13-5-3-10-21-13/h3,5,10,12,15H,4,6-9,11H2,1-2H3
• InChIKey: QSNJQVWCIIRCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxo-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-oxo-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-2-yl}methanesulfonamide
• 别名: N-{1-methyl-2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.146855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4358714
• LogD (pH = 7.4): -0.6891263
• Log P: -0.07998257
• 摩尔折射率: 87.5757 cm^3
• 极化性: 34.778778 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4