2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 629775
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-16(2)20-11-10-19(21(25)23-20)22(26)24(15-18-9-6-13-27-18)12-14-28-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,6,9,12-15H2,1-2H3,(H,23,25)
• InChIKey: LDJKWDYANIQUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-2-oxo-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-2-oxo-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3967183
• LogD (pH = 7.4): 2.3965254
• Log P: 2.3967211
• 摩尔折射率: 109.3568 cm^3
• 极化性: 41.643932 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 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: -3.47
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 8