N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 344402
• 分子式: C15H15NO2S
• 平均质量: 273.3501
• 单一同位素质量: 273.08234973
• SMILES: C1(C(=O)N(Cc2cscc2)C)Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N(Cc1cscc1)C
• InChI: InChI=1S/C15H15NO2S/c1-16(9-11-6-7-19-10-11)15(17)14-8-12-4-2-3-5-13(12)18-14/h2-7,10,14H,8-9H2,1H3
• InChIKey: SFJGZJVXQKMHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-methyl-N-(thiophen-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-methyl-N-(3-thienylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.682733
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6907272
• LogD (pH = 7.4): 2.6907272
• Log P: 2.6907272
• 摩尔折射率: 74.9947 cm^3
• 极化性: 28.933332 Å^3
• 极化表面积: 29.54 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: 0
• Log P: 2.49
• LOG S: -2.88
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3