N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)oxolane-2-carboxamide

• ChemBase编号: 701571
• 分子式: C15H20ClNO3S
• 平均质量: 329.8422
• 单一同位素质量: 329.08524219
• SMILES: C(=O)(N(CCSc1ccc(Cl)cc1)CCO)C1OCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCO1)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO3S/c16-12-3-5-13(6-4-12)21-11-8-17(7-9-18)15(19)14-2-1-10-20-14/h3-6,14,18H,1-2,7-11H2
• InChIKey: KUDSIOQOYGONDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)oxolane-2-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9448912
• LogD (pH = 7.4): 1.9448912
• Log P: 1.9448912
• 摩尔折射率: 86.1472 cm^3
• 极化性: 33.635044 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.49
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7