N-(2-hydroxyethyl)-2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 703562
• 分子式: C16H25NO3S
• 平均质量: 311.4396
• 单一同位素质量: 311.15551467
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCO)C1CC(OCC1)(C)C
• Canonical SMILES: OCCN(C(=O)C1CCOC(C1)(C)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H25NO3S/c1-12-4-5-14(21-12)11-17(7-8-18)15(19)13-6-9-20-16(2,3)10-13/h4-5,13,18H,6-11H2,1-3H3
• InChIKey: FAWACPLGIZFCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,2-dimethyl-N-[(5-methylthiophen-2-yl)methyl]oxane-4-carboxamide
• 别名: N-(2-hydroxyethyl)-2,2-dimethyl-N-[(5-methyl-2-thienyl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.573512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1283336
• LogD (pH = 7.4): 2.1283345
• Log P: 2.1283345
• 摩尔折射率: 84.9181 cm^3
• 极化性: 32.81151 Å^3
• 极化表面积: 49.77 Å^2