N-({7-[2-(3-chlorophenoxy)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 361076
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)C(Oc4cc(Cl)ccc4)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C25H26ClN3O4/c1-15-23(13-28-24(30)21-8-10-32-16(21)2)22-7-9-29(14-18(22)12-27-15)25(31)17(3)33-20-6-4-5-19(26)11-20/h4-6,8,10-12,17H,7,9,13-14H2,1-3H3,(H,28,30)
• InChIKey: BTBATPNALSIUBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7526157
• LogD (pH = 7.4): 2.9207587
• Log P: 2.9234319
• 摩尔折射率: 126.1277 cm^3
• 极化性: 47.79761 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.72
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6