2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 761003
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H18N2O4S2/c1-12-5-2-3-6-14(12)22-13-10-18(11-13)15(19)9-17-24(20,21)16-7-4-8-23-16/h2-8,13,17H,9-11H2,1H3
• InChIKey: GXXFKOSSAWQRRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[3-(2-methylphenoxy)azetidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9132905
• LogD (pH = 7.4): 1.8975041
• Log P: 1.9134965
• 摩尔折射率: 90.3731 cm^3
• 极化性: 36.088142 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5