N-(3-hydroxypropyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide

• ChemBase编号: 490074
• 分子式: C14H23NO2S
• 平均质量: 269.40292
• 单一同位素质量: 269.14494998
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCO)C(CC)C
• Canonical SMILES: OCCCN(C(=O)C(CC)C)Cc1ccc(s1)C
• InChI: InChI=1S/C14H23NO2S/c1-4-11(2)14(17)15(8-5-9-16)10-13-7-6-12(3)18-13/h6-7,11,16H,4-5,8-10H2,1-3H3
• InChIKey: XGKLAETYAYQIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-methyl-N-[(5-methylthiophen-2-yl)methyl]butanamide
• 别名: N-(3-hydroxypropyl)-2-methyl-N-[(5-methyl-2-thienyl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7582273
• LogD (pH = 7.4): 2.7582276
• Log P: 2.7582276
• 摩尔折射率: 75.7782 cm^3
• 极化性: 29.146273 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.28
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7