N-(3-{[(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 794621
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H24N4O3S/c1-2-17(24)22-14-5-3-6-16(11-14)26-12-18(25)20-9-7-15-13-27-19-21-8-4-10-23(15)19/h3,5-6,11,13H,2,4,7-10,12H2,1H3,(H,20,25)(H,22,24)
• InChIKey: SHKLUMFZLPRGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-[3-(2-{[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.755688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53521264
• LogD (pH = 7.4): 0.71594954
• Log P: 0.8321616
• 摩尔折射率: 108.8579 cm^3
• 极化性: 40.62432 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.78
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 8