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

• ChemBase编号: 401509
• 分子式: C22H26FN3O3S
• 平均质量: 431.5235432
• 单一同位素质量: 431.16789093
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)/C(=C/c3ccccc3)/F)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C22H26FN3O3S/c1-3-11-30(28,29)25-14-20-16(2)24-13-18-15-26(10-9-19(18)20)22(27)21(23)12-17-7-5-4-6-8-17/h4-8,12-13,25H,3,9-11,14-15H2,1-2H3/b21-12-
• InChIKey: VDVMDWXUXAZNNO-MTJSOVHGSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({7-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({7-[(2Z)-2-fluoro-3-phenyl-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: 10.539858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6840502
• LogD (pH = 7.4): 1.8504081
• Log P: 1.8533381
• 摩尔折射率: 116.1498 cm^3
• 极化性: 44.533627 Å^3
• 极化表面积: 79.37 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.2
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4