N-(1-hydroxybutan-2-yl)-2-oxo-N-(thiophen-2-ylmethyl)-2H-chromene-3-carboxamide

• ChemBase编号: 643397
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: c1(C(=O)N(Cc2sccc2)C(CO)CC)c(=O)oc2c(c1)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cc2ccccc2oc1=O)Cc1cccs1)CO
• InChI: InChI=1S/C19H19NO4S/c1-2-14(12-21)20(11-15-7-5-9-25-15)18(22)16-10-13-6-3-4-8-17(13)24-19(16)23/h3-10,14,21H,2,11-12H2,1H3
• InChIKey: BAOTUUBBFIIPSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.897362
• LogD (pH = 7.4): 2.897362
• Log P: 2.8973622
• 摩尔折射率: 95.9761 cm^3
• 极化性: 36.842583 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.85
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6