N-{[7-(2,3-dimethyl-1H-indole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 314699
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C28H30N4O4/c1-16-17(2)31-25-7-5-19(11-23(16)25)28(34)32-10-9-22-20(14-32)12-29-18(3)24(22)13-30-27(33)26-8-6-21(36-26)15-35-4/h5-8,11-12,31H,9-10,13-15H2,1-4H3,(H,30,33)
• InChIKey: PGZSAYMLLJGCOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dimethyl-1H-indole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(2,3-dimethyl-1H-indole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-({7-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.785124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.245063
• LogD (pH = 7.4): 2.4131832
• Log P: 2.4158564
• 摩尔折射率: 138.9872 cm^3
• 极化性: 52.645782 Å^3
• 极化表面积: 100.46 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: 2
• Log P: 2.91
• LOG S: -7.18
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5