N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 456182
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)CCCc1sccc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C19H23NO3S/c1-22-16-8-7-15-10-14(13-23-18(15)11-16)12-20-19(21)6-2-4-17-5-3-9-24-17/h3,5,7-9,11,14H,2,4,6,10,12-13H2,1H3,(H,20,21)
• InChIKey: PRFCSBMRWHZOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(thiophen-2-yl)butanamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.456615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4605346
• LogD (pH = 7.4): 3.4605348
• Log P: 3.4605348
• 摩尔折射率: 95.2656 cm^3
• 极化性: 36.981415 Å^3
• 极化表面积: 47.56 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: 3.39
• LOG S: -4.61
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7