2,2-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]oxane-4-carboxamide

• ChemBase编号: 613986
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O4S/c1-14-5-7-16(8-6-14)25(22,23)20-11-4-10-19-17(21)15-9-12-24-18(2,3)13-15/h5-8,15,20H,4,9-13H2,1-3H3,(H,19,21)
• InChIKey: KDARCKHECQOZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-[3-(4-methylbenzenesulfonamido)propyl]oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.403902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5163488
• LogD (pH = 7.4): 1.515973
• Log P: 1.5163541
• 摩尔折射率: 98.2205 cm^3
• 极化性: 38.818893 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.49
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6