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

• ChemBase编号: 518563
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H33N3O4/c1-20-17-25(31)26(27(32)28-11-6-12-29-13-15-34-16-14-29)24(19-33-2)30(20)18-22-9-5-8-21-7-3-4-10-23(21)22/h3-5,7-10,17H,6,11-16,18-19H2,1-2H3,(H,28,32)
• InChIKey: PUJIUUCMVXOIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.442629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3392812
• LogD (pH = 7.4): 2.1990986
• Log P: 2.2351918
• 摩尔折射率: 136.6592 cm^3
• 极化性: 52.526913 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.9
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8