N-[(6-hydroxypyrimidin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 417957
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: C1(C(=O)NCc2cc(ncn2)O)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1ncnc(c1)O
• InChI: InChI=1S/C15H15N3O3/c19-14-6-12(17-9-18-14)7-16-15(20)11-5-10-3-1-2-4-13(10)21-8-11/h1-4,6,9,11H,5,7-8H2,(H,16,20)(H,17,18,19)
• InChIKey: SLMRUAJZERFTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.674261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2687422
• LogD (pH = 7.4): 1.2687212
• Log P: 1.268744
• 摩尔折射率: 76.2857 cm^3
• 极化性: 29.126123 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.06
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3