4-[(4-methylthiophen-2-yl)sulfonyl]-2-(2-phenylethyl)morpholine

• ChemBase编号: 355154
• 分子式: C17H21NO3S2
• 平均质量: 351.48354
• 单一同位素质量: 351.09628554
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H21NO3S2/c1-14-11-17(22-13-14)23(19,20)18-9-10-21-16(12-18)8-7-15-5-3-2-4-6-15/h2-6,11,13,16H,7-10,12H2,1H3
• InChIKey: LBABMORLOWRCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylthiophen-2-yl)sulfonyl]-2-(2-phenylethyl)morpholine
• IUPAC传统名: 4-(4-methylthiophen-2-ylsulfonyl)-2-(2-phenylethyl)morpholine
• 别名: 4-[(4-methyl-2-thienyl)sulfonyl]-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7854576
• LogD (pH = 7.4): 3.7854576
• Log P: 3.7854576
• 摩尔折射率: 92.0295 cm^3
• 极化性: 36.58955 Å^3
• 极化表面积: 46.61 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: 0
• Log P: 3.97
• LOG S: -4.27
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4