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

• ChemBase编号: 590806
• 分子式: C16H17NO3S
• 平均质量: 303.37608
• 单一同位素质量: 303.09291441
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cscc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cscc1
• InChI: InChI=1S/C16H17NO3S/c1-19-14-3-2-12-6-11(9-20-15(12)7-14)8-17-16(18)13-4-5-21-10-13/h2-5,7,10-11H,6,8-9H2,1H3,(H,17,18)
• InChIKey: IKQHOHFMWXHCCA-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]thiophene-3-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4587924
• LogD (pH = 7.4): 2.4587927
• Log P: 2.4587927
• 摩尔折射率: 82.0741 cm^3
• 极化性: 31.268742 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.78
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4