5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 391540
• 分子式: C15H16N2O2S
• 平均质量: 288.36474
• 单一同位素质量: 288.09324876
• SMILES: c1(sc(C(=O)NC)cc1)c1c2OC(Cc2ccc1)CN
• Canonical SMILES: NCC1Oc2c(C1)cccc2c1ccc(s1)C(=O)NC
• InChI: InChI=1S/C15H16N2O2S/c1-17-15(18)13-6-5-12(20-13)11-4-2-3-9-7-10(8-16)19-14(9)11/h2-6,10H,7-8,16H2,1H3,(H,17,18)
• InChIKey: RLUUUTRSMYOUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide
• 别名: 5-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2161154
• LogD (pH = 7.4): -0.13078484
• Log P: 1.7493755
• 摩尔折射率: 79.2361 cm^3
• 极化性: 31.54391 Å^3
• 极化表面积: 64.35 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.35
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3