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

• ChemBase编号: 363219
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(OC)cccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C22H29N3O4S/c1-4-11-30(27,28)24-14-20-16(2)23-13-18-15-25(10-9-19(18)20)22(26)12-17-7-5-6-8-21(17)29-3/h5-8,13,24H,4,9-12,14-15H2,1-3H3
• InChIKey: HZIZJPDSXRQDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenyl)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-methoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({7-[(2-methoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0736507
• LogD (pH = 7.4): 1.2400346
• Log P: 1.2429651
• 摩尔折射率: 116.7158 cm^3
• 极化性: 45.674015 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: 2.97
• LOG S: -4.4
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4