N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 786131
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN3O3/c18-13-5-1-11(2-6-13)10-24-8-7-19-16(22)14-9-20-15(12-3-4-12)21-17(14)23/h1-2,5-6,9,12H,3-4,7-8,10H2,(H,19,22)(H,20,21,23)
• InChIKey: MWRVBKOJAPXZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-cyclopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-cyclopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5560929
• LogD (pH = 7.4): 1.545509
• Log P: 1.5562311
• 摩尔折射率: 90.003 cm^3
• 极化性: 34.639126 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7