N3-cyclooctyl-N5-(furan-2-ylmethyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 409469
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1occc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C23H31N3O5/c1-30-13-11-26-15-19(22(28)24-14-18-10-7-12-31-18)21(27)20(16-26)23(29)25-17-8-5-3-2-4-6-9-17/h7,10,12,15-17H,2-6,8-9,11,13-14H2,1H3,(H,24,28)(H,25,29)
• InChIKey: RWTPJUPSIZEBMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-(furan-2-ylmethyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-(furan-2-ylmethyl)-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-(2-furylmethyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.025083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0909042
• LogD (pH = 7.4): 2.0909038
• Log P: 2.0909047
• 摩尔折射率: 116.7607 cm^3
• 极化性: 44.603 Å^3
• 极化表面积: 100.88 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: 1.41
• LOG S: -5.38
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 7