1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 576030
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-3-14-29-27(33)24-18-30(17-23-12-11-20(2)35-23)19-25(26(24)32)28(34)31-15-7-10-22(13-16-31)21-8-5-4-6-9-21/h3-6,8-9,11-12,18-19,22H,1,7,10,13-17H2,2H3,(H,29,33)
• InChIKey: XWINQJPKRYKCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.854546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3197165
• LogD (pH = 7.4): 3.3197174
• Log P: 3.3197174
• 摩尔折射率: 136.0967 cm^3
• 极化性: 51.302013 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.26
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 7