N-(cyclopropylmethyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-propyl-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 573064
• 分子式: C28H39N3O4
• 平均质量: 481.62696
• 单一同位素质量: 481.29405674
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C)CC1CC1
• InChI: InChI=1S/C28H39N3O4/c1-4-11-30(19-23-7-8-23)28(33)27-25(20-35-24-9-5-21(2)6-10-24)31(22(3)18-26(27)32)13-12-29-14-16-34-17-15-29/h5-6,9-10,18,23H,4,7-8,11-17,19-20H2,1-3H3
• InChIKey: RIRVTDLXSVCLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-N-propylpyridine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-N-propyl-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9800057
• LogD (pH = 7.4): 3.5347338
• Log P: 3.5493124
• 摩尔折射率: 141.3922 cm^3
• 极化性: 53.409733 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.76
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 9