5-{1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 409298
• 分子式: C19H17ClN2O3S
• 平均质量: 388.86788
• 单一同位素质量: 388.06484109
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H17ClN2O3S/c20-12-3-4-15-13(8-12)18(23)11(10-25-15)9-22-7-1-2-14(22)16-5-6-17(26-16)19(21)24/h3-6,8,10,14H,1-2,7,9H2,(H2,21,24)
• InChIKey: NFTVWSVLBGXNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(6-chloro-4-oxochromen-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1292903
• LogD (pH = 7.4): 3.129852
• Log P: 3.18305
• 摩尔折射率: 101.5277 cm^3
• 极化性: 38.62615 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.3
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4