N3-cyclooctyl-4-oxo-N5-[3-(propan-2-yloxy)propyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 418934
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCCOC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(OCCCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C27H38N4O4/c1-20(2)35-16-10-15-29-26(33)23-18-31(17-22-13-8-9-14-28-22)19-24(25(23)32)27(34)30-21-11-6-4-3-5-7-12-21/h8-9,13-14,18-21H,3-7,10-12,15-17H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: PMXZRNGPDIIBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-4-oxo-N5-[3-(propan-2-yloxy)propyl]-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(3-isopropoxypropyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(3-isopropoxypropyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.770234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7104108
• LogD (pH = 7.4): 2.7275767
• Log P: 2.7278004
• 摩尔折射率: 135.7235 cm^3
• 极化性: 52.3284 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -7.13
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9