N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 776600
• 分子式: C17H24ClNO2S
• 平均质量: 341.89596
• 单一同位素质量: 341.12162769
• SMILES: C(=O)(C1CC(OCC1)(C)C)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C17H24ClNO2S/c1-17(2)11-14(6-8-21-17)16(20)19-7-9-22-12-13-4-3-5-15(18)10-13/h3-5,10,14H,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: RTKFHQFKFZCDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2,2-dimethyloxane-4-carboxamide
• 别名: N-{2-[(3-chlorobenzyl)thio]ethyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.108308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3286538
• LogD (pH = 7.4): 3.3286543
• Log P: 3.3286543
• 摩尔折射率: 93.7628 cm^3
• 极化性: 36.683598 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6