N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 753271
• 分子式: C18H25FN2O4S
• 平均质量: 384.4655032
• 单一同位素质量: 384.15190651
• SMILES: N1C(C(=O)N(CCOc2c(F)cccc2)CCOC)CSC(C1=O)(C)C
• Canonical SMILES: COCCN(C(=O)C1CSC(C(=O)N1)(C)C)CCOc1ccccc1F
• InChI: InChI=1S/C18H25FN2O4S/c1-18(2)17(23)20-14(12-26-18)16(22)21(8-10-24-3)9-11-25-15-7-5-4-6-13(15)19/h4-7,14H,8-12H2,1-3H3,(H,20,23)
• InChIKey: GCHBSPMBKSFNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.397801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4474024
• LogD (pH = 7.4): 1.4470208
• Log P: 1.4474072
• 摩尔折射率: 98.5418 cm^3
• 极化性: 38.293133 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8