2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 783538
• 分子式: C30H37N3O4
• 平均质量: 503.63248
• 单一同位素质量: 503.27840668
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: COCc1c(C(=O)NCC2(CCCC2)N2CCOCC2)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C30H37N3O4/c1-22-18-27(34)28(29(35)31-21-30(12-5-6-13-30)32-14-16-37-17-15-32)26(20-36-2)33(22)19-24-10-7-9-23-8-3-4-11-25(23)24/h3-4,7-11,18H,5-6,12-17,19-21H2,1-2H3,(H,31,35)
• InChIKey: IYTJBJSTYOFAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: 2-(methoxymethyl)-6-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.388089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3899126
• LogD (pH = 7.4): 3.399219
• Log P: 3.4537027
• 摩尔折射率: 148.0966 cm^3
• 极化性: 57.325783 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.96
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7