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

• ChemBase编号: 356506
• 分子式: C22H27N3O5S
• 平均质量: 445.53188
• 单一同位素质量: 445.16714198
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC2)cnc1C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCc3c(C2)cnc(c3CNS(=O)(=O)C)C)ccc1OC
• InChI: InChI=1S/C22H27N3O5S/c1-15-19(13-24-31(4,27)28)18-9-10-25(14-17(18)12-23-15)22(26)8-6-16-5-7-20(29-2)21(11-16)30-3/h5-8,11-12,24H,9-10,13-14H2,1-4H3/b8-6+
• InChIKey: KSUBCZNFKUMLEW-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)methanesulfonamide
• 别名: N-({7-[(2E)-3-(3,4-dimethoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40957513
• LogD (pH = 7.4): 0.5759833
• Log P: 0.5788665
• 摩尔折射率: 119.4769 cm^3
• 极化性: 46.20002 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.34
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 4