N-(2-methoxyethyl)-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide

• ChemBase编号: 560032
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1C(C(=O)N(Cc2cnccc2)CCOC)CSC(C1=O)(C)C
• Canonical SMILES: COCCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H23N3O3S/c1-16(2)15(21)18-13(11-23-16)14(20)19(7-8-22-3)10-12-5-4-6-17-9-12/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,18,21)
• InChIKey: GNZWSKQUPZZRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
• 别名: N-(2-methoxyethyl)-6,6-dimethyl-5-oxo-N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.958221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.095182426
• LogD (pH = 7.4): 0.16634001
• Log P: 0.16745642
• 摩尔折射率: 90.2289 cm^3
• 极化性: 35.158142 Å^3
• 极化表面积: 71.53 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: 1
• Log P: -0.53
• LOG S: -1.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6