1-cyclohexyl-N3-cyclopropyl-N5-[1-(furan-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 737799
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NC(c1ccco1)C
• InChI: InChI=1S/C22H27N3O4/c1-14(19-8-5-11-29-19)23-21(27)17-12-25(16-6-3-2-4-7-16)13-18(20(17)26)22(28)24-15-9-10-15/h5,8,11-16H,2-4,6-7,9-10H2,1H3,(H,23,27)(H,24,28)
• InChIKey: PEQCMWBBVFYVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-[1-(furan-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-[1-(furan-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N'-[1-(2-furyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.821016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1308823
• LogD (pH = 7.4): 2.130881
• Log P: 2.1308825
• 摩尔折射率: 108.1452 cm^3
• 极化性: 41.329533 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -6.4
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6