2-methoxy-N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide

• ChemBase编号: 701829
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)C(c1ccccc1)OC)C
• InChI: InChI=1S/C29H31N3O4/c1-4-15-36-24-12-8-11-22(16-24)29(34)32-14-13-25-23(19-32)17-30-20(2)26(25)18-31-28(33)27(35-3)21-9-6-5-7-10-21/h4-12,16-17,27H,1,13-15,18-19H2,2-3H3,(H,31,33)
• InChIKey: GVNADCIVCYRHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide
• 别名: N-({7-[3-(allyloxy)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.454077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.058988
• LogD (pH = 7.4): 3.2271256
• Log P: 3.229799
• 摩尔折射率: 139.641 cm^3
• 极化性: 53.219963 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.6
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8