N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 649575
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C17H18N2O4/c1-22-16-10-18-13(8-14(16)20)17(21)19-9-12-7-6-11-4-2-3-5-15(11)23-12/h2-5,8,10,12H,6-7,9H2,1H3,(H,18,20)(H,19,21)/t12-/m1/s1
• InChIKey: XQSDABJIZWQPBX-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.286991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3723207
• LogD (pH = 7.4): 1.3670596
• Log P: 1.3723885
• 摩尔折射率: 86.4922 cm^3
• 极化性: 32.380577 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.02
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 4