2-methoxy-N-({7-[2-(2-methoxyphenoxy)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide

• ChemBase编号: 401033
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)COc2c(OC)cccc2)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C28H31N3O5/c1-19-23(16-30-28(33)27(35-3)20-9-5-4-6-10-20)22-13-14-31(17-21(22)15-29-19)26(32)18-36-25-12-8-7-11-24(25)34-2/h4-12,15,27H,13-14,16-18H2,1-3H3,(H,30,33)
• InChIKey: XGTOTMWZXLBIGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.507239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.990446
• LogD (pH = 7.4): 2.1586044
• Log P: 2.1612785
• 摩尔折射率: 135.7699 cm^3
• 极化性: 52.52386 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -4.03
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 7