N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 313687
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: s1c(C(=O)NCCN2c3c(CC2)cccc3)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H22N2O2S/c22-19(18-8-7-17(24-18)16-6-3-13-23-16)20-10-12-21-11-9-14-4-1-2-5-15(14)21/h1-2,4-5,7-8,16H,3,6,9-13H2,(H,20,22)
• InChIKey: BVHKIDDXXRHYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.87147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.376557
• LogD (pH = 7.4): 3.3837845
• Log P: 3.3838775
• 摩尔折射率: 97.3126 cm^3
• 极化性: 36.457016 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5