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

• ChemBase编号: 588795
• 分子式: C21H26ClN3O4S
• 平均质量: 451.96684
• 单一同位素质量: 451.13325501
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)COc3c(Cl)cccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O4S/c1-3-10-30(27,28)24-12-18-15(2)23-11-16-13-25(9-8-17(16)18)21(26)14-29-20-7-5-4-6-19(20)22/h4-7,11,24H,3,8-10,12-14H2,1-2H3
• InChIKey: GZKNHXFJJNISJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenoxy)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-chlorophenoxy)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({7-[(2-chlorophenoxy)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: 10.53987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5179329
• LogD (pH = 7.4): 1.6843144
• Log P: 1.6872449
• 摩尔折射率: 116.2976 cm^3
• 极化性: 45.761307 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.5
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5