N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide

• ChemBase编号: 654874
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c1(c2c(CN(CC2)Cc2ccc(C#CC(O)(C)C)cc2)cnc1C)CNC(=O)c1occc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C2)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H29N3O3/c1-19-24(16-29-26(31)25-5-4-14-33-25)23-11-13-30(18-22(23)15-28-19)17-21-8-6-20(7-9-21)10-12-27(2,3)32/h4-9,14-15,32H,11,13,16-18H2,1-3H3,(H,29,31)
• InChIKey: PAPOUCUKAJRJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(7-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]furan-2-carboxamide
• 别名: N-({7-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.517265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6060834
• LogD (pH = 7.4): 2.3712351
• Log P: 2.8553839
• 摩尔折射率: 127.4409 cm^3
• 极化性: 48.720688 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -6.04
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7