N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 388479
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cn1cncc1)C)OC
• InChI: InChI=1S/C25H29N5O4/c1-17-22(13-28-24(31)15-29-9-7-26-16-29)21-6-8-30(14-19(21)12-27-17)25(32)11-18-10-20(33-2)4-5-23(18)34-3/h4-5,7,9-10,12,16H,6,8,11,13-15H2,1-3H3,(H,28,31)
• InChIKey: WZQHICVNYAHFOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.35613802
• LogD (pH = 7.4): 0.27645862
• Log P: 0.33851638
• 摩尔折射率: 127.532 cm^3
• 极化性: 48.66219 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.09
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6