N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 597730
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C1(C(=O)NCCc2nc(nc(c2)O)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H19N3O3/c1-11-19-14(9-16(21)20-11)6-7-18-17(22)13-8-12-4-2-3-5-15(12)23-10-13/h2-5,9,13H,6-8,10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: BPGUZEVJHUHSEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0857108
• LogD (pH = 7.4): 2.0857131
• Log P: 2.0857239
• 摩尔折射率: 85.6095 cm^3
• 极化性: 32.72397 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.84
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4