N-cyclopropyl-N-(1H-indol-5-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 327413
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)sc(cc1)C1OCCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C21H22N2O2S/c24-21(20-8-7-19(26-20)18-2-1-11-25-18)23(16-4-5-16)13-14-3-6-17-15(12-14)9-10-22-17/h3,6-10,12,16,18,22H,1-2,4-5,11,13H2
• InChIKey: QIFLFIYFAGGJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9466999
• LogD (pH = 7.4): 3.9466999
• Log P: 3.9466999
• 摩尔折射率: 103.2924 cm^3
• 极化性: 40.58378 Å^3
• 极化表面积: 45.33 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: 2.78
• LOG S: -4.25
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5