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

• ChemBase编号: 647251
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(=O)cc(C(=O)NC[C@@H]2Oc3c(CC2)cccc3)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H20N2O3/c1-2-20-10-9-14(11-17(20)21)18(22)19-12-15-8-7-13-5-3-4-6-16(13)23-15/h3-6,9-11,15H,2,7-8,12H2,1H3,(H,19,22)/t15-/m1/s1
• InChIKey: OIJHPSZQHOQDOI-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.363251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6374066
• LogD (pH = 7.4): 1.6374071
• Log P: 1.6374071
• 摩尔折射率: 88.5417 cm^3
• 极化性: 33.506718 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.79
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4