N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 857274
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: N1C(C(=O)N(Cc2n(ccn2)C)CCO)CSC(C1=O)(C)C
• Canonical SMILES: OCCN(C(=O)C1CSC(C(=O)N1)(C)C)Cc1nccn1C
• InChI: InChI=1S/C14H22N4O3S/c1-14(2)13(21)16-10(9-22-14)12(20)18(6-7-19)8-11-15-4-5-17(11)3/h4-5,10,19H,6-9H2,1-3H3,(H,16,21)
• InChIKey: MORPQDAKMCFEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-6,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6283189
• LogD (pH = 7.4): -1.0973959
• Log P: -1.0796251
• 摩尔折射率: 84.8131 cm^3
• 极化性: 32.76463 Å^3
• 极化表面积: 87.46 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: -1.23
• LOG S: -1.84
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5