N-({7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide

• ChemBase编号: 554568
• 分子式: C21H25ClFN3O3S
• 平均质量: 453.9579032
• 单一同位素质量: 453.12891858
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(F)cccc3Cl)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H25ClFN3O3S/c1-3-9-30(28,29)25-12-18-14(2)24-11-15-13-26(8-7-16(15)18)21(27)10-17-19(22)5-4-6-20(17)23/h4-6,11,25H,3,7-10,12-13H2,1-2H3
• InChIKey: YPOQHXCDWMNDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({7-[(2-chloro-6-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.539872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9780686
• LogD (pH = 7.4): 2.1444526
• Log P: 2.147383
• 摩尔折射率: 115.2738 cm^3
• 极化性: 44.76097 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: 3.91
• LOG S: -5.14
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4