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

• ChemBase编号: 589046
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: s1c(c2cc3c(OC(C3)CN)c(c2)Cl)ccc1C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(s1)c1cc(Cl)c2c(c1)CC(O2)CN
• InChI: InChI=1S/C17H19ClN2O2S/c1-2-5-20-17(21)15-4-3-14(23-15)10-6-11-7-12(9-19)22-16(11)13(18)8-10/h3-4,6,8,12H,2,5,7,9,19H2,1H3,(H,20,21)
• InChIKey: IMNJRYSIEWCLFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508382
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26726276
• LogD (pH = 7.4): 1.3526095
• Log P: 3.2327504
• 摩尔折射率: 93.3135 cm^3
• 极化性: 37.110626 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.28
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5