N-({7-[4-(2,5-dimethoxybenzoyl)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acetamide

• ChemBase编号: 329898
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: N1(C(=O)c2ccc(C(=O)c3c(ccc(c3)OC)OC)cc2)Cc2c(c(CNC(=O)C)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)C)C)OC
• InChI: InChI=1S/C28H29N3O5/c1-17-25(15-30-18(2)32)23-11-12-31(16-21(23)14-29-17)28(34)20-7-5-19(6-8-20)27(33)24-13-22(35-3)9-10-26(24)36-4/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,30,32)
• InChIKey: MNMVZJZSHJEQGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8671092
• LogD (pH = 7.4): 2.03525
• Log P: 2.037923
• 摩尔折射率: 136.7057 cm^3
• 极化性: 51.832474 Å^3
• 极化表面积: 97.83 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.13
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5