N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 755680
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1occc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccco1)NC1CCCCCCC1
• InChI: InChI=1S/C27H32N4O4/c32-25-23(26(33)29-17-22-12-8-16-35-22)18-31(15-13-20-9-6-7-14-28-20)19-24(25)27(34)30-21-10-4-2-1-3-5-11-21/h6-9,12,14,16,18-19,21H,1-5,10-11,13,15,17H2,(H,29,33)(H,30,34)
• InChIKey: LRXJJABEXZJNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(furan-2-ylmethyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(2-furylmethyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.931274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9307349
• LogD (pH = 7.4): 2.9627395
• Log P: 2.9631655
• 摩尔折射率: 132.3501 cm^3
• 极化性: 50.6583 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -7.1
• 极化表面积: 106.23 Å^2
• 可自由旋转的化学键: 8