2-methyl-N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 442091
• 分子式: C24H22F3N3O3
• 平均质量: 457.4449896
• 单一同位素质量: 457.16132624
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)Cc4c(c(ccc4F)F)F)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H22F3N3O3/c1-13-19(11-29-24(32)16-6-8-33-14(16)2)17-5-7-30(12-15(17)10-28-13)22(31)9-18-20(25)3-4-21(26)23(18)27/h3-4,6,8,10H,5,7,9,11-12H2,1-2H3,(H,29,32)
• InChIKey: XQJRJLLKHSCSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• 别名: 2-methyl-N-({3-methyl-7-[(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.238208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.325346
• LogD (pH = 7.4): 2.4934916
• Log P: 2.496165
• 摩尔折射率: 116.238 cm^3
• 极化性: 42.550198 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.22
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5