1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 661627
• 分子式: C26H26ClN3O4
• 平均质量: 479.95534
• 单一同位素质量: 479.16118401
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCC1C(=O)Nc2c1cccc2
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)NCC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H26ClN3O4/c1-16-12-23(31)24(22(15-34-2)30(16)11-10-17-6-5-7-18(27)13-17)26(33)28-14-20-19-8-3-4-9-21(19)29-25(20)32/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: DSUBETDHMOOAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[(2-oxo-1,3-dihydroindol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.952018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1311593
• LogD (pH = 7.4): 3.1311584
• Log P: 3.1311595
• 摩尔折射率: 135.4826 cm^3
• 极化性: 49.873848 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -6.48
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7