6,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 662948
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(Oc2c(C)cccc2)nccc1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H23N3O3S/c1-13-7-4-5-9-16(13)26-18-14(8-6-10-21-18)11-22-17(24)15-12-27-20(2,3)19(25)23-15/h4-10,15H,11-12H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: XBXRFKWSNKHDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.508191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5988529
• LogD (pH = 7.4): 2.5986214
• Log P: 2.598922
• 摩尔折射率: 105.8842 cm^3
• 极化性: 41.01692 Å^3
• 极化表面积: 80.32 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: 2
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5