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

• ChemBase编号: 656434
• 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)c3cc(OCC=C)ccc3)CC2)cnc1C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)C)C
• InChI: InChI=1S/C21H25N3O4S/c1-4-10-28-18-7-5-6-16(11-18)21(25)24-9-8-19-17(14-24)12-22-15(2)20(19)13-23-29(3,26)27/h4-7,11-12,23H,1,8-10,13-14H2,2-3H3
• InChIKey: GNGMWGIZZGKJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.620017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7932397
• LogD (pH = 7.4): 0.9596469
• Log P: 0.96253
• 摩尔折射率: 112.4307 cm^3
• 极化性: 43.3801 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.43
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6