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

• ChemBase编号: 624344
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: C1(C(=O)NCc2nc(cc(n2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H19N3O2/c1-11-7-12(2)20-16(19-11)9-18-17(21)14-8-13-5-3-4-6-15(13)22-10-14/h3-7,14H,8-10H2,1-2H3,(H,18,21)
• InChIKey: ATARRPALJSHSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7484443
• LogD (pH = 7.4): 1.7487416
• Log P: 1.7487468
• 摩尔折射率: 83.2072 cm^3
• 极化性: 32.022114 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 1.72
• LOG S: -2.84
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3