N-({7-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 362443
• 分子式: C24H31N3O5S
• 平均质量: 473.58504
• 单一同位素质量: 473.19844211
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H31N3O5S/c1-5-12-33(29,30)26-15-21-17(2)25-14-19-16-27(11-10-20(19)21)24(28)9-7-18-6-8-22(31-3)23(13-18)32-4/h6-9,13-14,26H,5,10-12,15-16H2,1-4H3/b9-7+
• InChIKey: NQQJMMSULKOIPR-VQHVLOKHSA-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)propane-1-sulfonamide
• 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)propane-1-sulfonamide
• 别名: N-({7-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.53986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4410944
• LogD (pH = 7.4): 1.6074558
• Log P: 1.610386
• 摩尔折射率: 128.8733 cm^3
• 极化性: 49.87241 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.08
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 4