N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 698995
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(c1cc(nc(c1)C)C)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-12-9-15(10-13(2)20-12)18(21)19-11-16-8-7-14-5-3-4-6-17(14)22-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,19,21)/t16-/m1/s1
• InChIKey: SOWLADNBQVFBBW-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2,6-dimethylisonicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.395026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2014024
• LogD (pH = 7.4): 2.2798042
• Log P: 2.2809038
• 摩尔折射率: 85.1922 cm^3
• 极化性: 32.6227 Å^3
• 极化表面积: 51.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.86
• 极化表面积: 51.22 Å^2