N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 846882
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1scc2c1CCCC2)C
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O4S2/c1-23(19,20)17-6-7-21-12(9-17)8-16-15(18)14-13-5-3-2-4-11(13)10-22-14/h10,12H,2-9H2,1H3,(H,16,18)
• InChIKey: HILZLONFWOVGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.862414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.994542
• LogD (pH = 7.4): 0.994542
• Log P: 0.99454206
• 摩尔折射率: 89.0412 cm^3
• 极化性: 34.754345 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3