5-ethyl-N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 707014
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C27H29N5O4/c1-3-21-13-24(30-36-21)26(34)29-15-23-17(2)28-14-19-16-31(11-9-22(19)23)27(35)18-6-4-7-20(12-18)32-10-5-8-25(32)33/h4,6-7,12-14H,3,5,8-11,15-16H2,1-2H3,(H,29,34)
• InChIKey: YRXPLBMBRCABGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({3-methyl-7-[3-(2-oxopyrrolidin-1-yl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-({3-methyl-7-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.7689905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3785522
• LogD (pH = 7.4): 1.5466714
• Log P: 1.549346
• 摩尔折射率: 135.4922 cm^3
• 极化性: 50.152325 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.44
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5