N-[(3-methyloxetan-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 512046
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCSCC2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)N1CCSCC1
• InChI: InChI=1S/C16H22N2O4S2/c1-16(11-22-12-16)10-17-24(20,21)14-4-2-3-13(9-14)15(19)18-5-7-23-8-6-18/h2-4,9,17H,5-8,10-12H2,1H3
• InChIKey: VJVLGGBGPNWWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• 别名: N-[(3-methyloxetan-3-yl)methyl]-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.87931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68455297
• LogD (pH = 7.4): 0.68329537
• Log P: 0.6845691
• 摩尔折射率: 95.5261 cm^3
• 极化性: 37.362274 Å^3
• 极化表面积: 75.71 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: 0.03
• LOG S: -3.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4