methyl 5-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 833565
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)OC)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC)C(C)C
• InChI: InChI=1S/C23H27N3O4/c1-6-19-14(4)16-9-15(7-8-20(16)25-19)10-24-22(28)17-11-26(13(2)3)12-18(21(17)27)23(29)30-5/h7-9,11-13,25H,6,10H2,1-5H3,(H,24,28)
• InChIKey: UJAXAACEQFXPIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-{[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]carbamoyl}-1-isopropyl-4-oxopyridine-3-carboxylate
• 别名: methyl 5-({[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]amino}carbonyl)-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.24874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4593697
• LogD (pH = 7.4): 3.45937
• Log P: 3.45937
• 摩尔折射率: 116.1291 cm^3
• 极化性: 44.959686 Å^3
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.89
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 7