N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 325620
• 分子式: C25H21F2N3O4
• 平均质量: 465.4487464
• 单一同位素质量: 465.15001261
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2c(c(CNC(=O)c3cc4c(OCO4)cc3)c(nc2)C)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H21F2N3O4/c1-14-21(11-29-24(31)15-2-3-22-23(8-15)34-13-33-22)20-4-5-30(12-17(20)10-28-14)25(32)16-6-18(26)9-19(27)7-16/h2-3,6-10H,4-5,11-13H2,1H3,(H,29,31)
• InChIKey: GIPBNNBNVRDQHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-(3,5-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.52445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4859293
• LogD (pH = 7.4): 2.6540515
• Log P: 2.6567245
• 摩尔折射率: 120.074 cm^3
• 极化性: 44.589806 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.97
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4