2-butyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 384391
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cc2nc(oc2cc1)CCCC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H23N5O3/c1-3-4-5-17-23-14-11-13(6-7-15(14)27-17)18(26)20-8-9-21-19-22-12(2)10-16(25)24-19/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,26)(H2,21,22,24,25)
• InChIKey: XIUVFMDXUVAFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6067448
• LogD (pH = 7.4): 1.6217178
• Log P: 1.629614
• 摩尔折射率: 101.741 cm^3
• 极化性: 38.953415 Å^3
• 极化表面积: 108.62 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: 5
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8