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

• ChemBase编号: 698326
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCC1)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCC1)C(C)C)NC(c1ccco1)C
• InChI: InChI=1S/C21H27N3O4/c1-13(2)24-11-16(20(26)22-14(3)18-9-6-10-28-18)19(25)17(12-24)21(27)23-15-7-4-5-8-15/h6,9-15H,4-5,7-8H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: KPNKDOUYNMDKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.851395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9941318
• LogD (pH = 7.4): 1.994131
• Log P: 1.9941323
• 摩尔折射率: 105.5004 cm^3
• 极化性: 40.213886 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: 1.09
• LOG S: -5.97
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5