N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

• ChemBase编号: 353100
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3ccc(cc3)OC)CC2)cnc1C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C21H25N3O4S/c1-15-20(13-23-29(3,26)27)19-10-11-24(14-17(19)12-22-15)21(25)9-6-16-4-7-18(28-2)8-5-16/h4-9,12,23H,10-11,13-14H2,1-3H3/b9-6+
• InChIKey: OMFAFUIRVWBUMX-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.620018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5672464
• LogD (pH = 7.4): 0.73365456
• Log P: 0.73653775
• 摩尔折射率: 113.0137 cm^3
• 极化性: 43.664 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.39
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4