N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 837030
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c1(c(=O)[nH]cnc1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cnc[nH]c1=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H15N3O3/c19-14(12-7-16-9-18-15(12)20)17-6-10-5-11-3-1-2-4-13(11)21-8-10/h1-4,7,9-10H,5-6,8H2,(H,17,19)(H,16,18,20)
• InChIKey: CWGLJSYIAJGFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.154491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23456529
• LogD (pH = 7.4): 0.22794732
• Log P: 0.2346536
• 摩尔折射率: 76.1244 cm^3
• 极化性: 29.052431 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.4
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 3