N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 434439
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C20H21N3O3S/c1-12-8-19(24)26-16-7-13(2)15(9-14(12)16)22-20(25)17-10-21-18(27-17)11-23-5-3-4-6-23/h7-10H,3-6,11H2,1-2H3,(H,22,25)
• InChIKey: FGAPUVZBHTXDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.826274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9133329
• LogD (pH = 7.4): 2.8542855
• Log P: 2.8996532
• 摩尔折射率: 106.8085 cm^3
• 极化性: 39.73593 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4