6,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 635472
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1C(=O)C(SCC1C(=O)NCCCN(c1ccccc1)C)(C)C
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-17(2)16(22)19-14(12-23-17)15(21)18-10-7-11-20(3)13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: RYNGVENETDCJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.304436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1855203
• LogD (pH = 7.4): 1.448982
• Log P: 1.4536797
• 摩尔折射率: 95.216 cm^3
• 极化性: 36.48374 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.88
• LOG S: -3.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6