N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methylthiophene-2-carboxamide

• ChemBase编号: 690796
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c1(sc(cc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H17NO2S/c1-11-6-7-15(20-11)16(18)17-10-14-13-5-3-2-4-12(13)8-9-19-14/h2-7,14H,8-10H2,1H3,(H,17,18)
• InChIKey: QWVMDHSHIJIJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methylthiophene-2-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.535679
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3834574
• LogD (pH = 7.4): 3.3834574
• Log P: 3.3834577
• 摩尔折射率: 80.6152 cm^3
• 极化性: 30.433697 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.9
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3