N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 399018
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C18H20N2O3/c1-11-8-12(2)19-17(21)16(11)18(22)20(3)10-14-9-13-6-4-5-7-15(13)23-14/h4-8,14H,9-10H2,1-3H3,(H,19,21)
• InChIKey: VTIPEZFRSBXZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.034015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4336522
• LogD (pH = 7.4): 1.4335643
• Log P: 1.4336537
• 摩尔折射率: 89.3683 cm^3
• 极化性: 33.58039 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.9
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3