N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 366858
• 分子式: C13H19NO2S
• 平均质量: 253.36046
• 单一同位素质量: 253.11364985
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)C1CC1
• Canonical SMILES: CCC(N(C(=O)C1CC1)Cc1cscc1)CO
• InChI: InChI=1S/C13H19NO2S/c1-2-12(8-15)14(13(16)11-3-4-11)7-10-5-6-17-9-10/h5-6,9,11-12,15H,2-4,7-8H2,1H3
• InChIKey: UUBVDQWILQSCNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)cyclopropanecarboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9507703
• LogD (pH = 7.4): 1.9507705
• Log P: 1.9507705
• 摩尔折射率: 68.612 cm^3
• 极化性: 26.663836 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.37
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6