N-[(5-methoxy-1H-indol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 669750
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: s1c(C(=O)NCc2[nH]c3c(c2)cc(cc3)OC)ccc1C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H20N2O3S/c1-23-14-4-5-15-12(10-14)9-13(21-15)11-20-19(22)18-7-6-17(25-18)16-3-2-8-24-16/h4-7,9-10,16,21H,2-3,8,11H2,1H3,(H,20,22)
• InChIKey: TXCFNBZVMUYLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.925797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0197892
• LogD (pH = 7.4): 3.019789
• Log P: 3.0197892
• 摩尔折射率: 97.5252 cm^3
• 极化性: 38.306206 Å^3
• 极化表面积: 63.35 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: 2.59
• LOG S: -4.01
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 5