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

• ChemBase编号: 384878
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CCc3cc(OC)ccc3)CC2)cnc1C)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O4S/c1-4-12-31(28,29)25-15-22-17(2)24-14-19-16-26(11-10-21(19)22)23(27)9-8-18-6-5-7-20(13-18)30-3/h5-7,13-14,25H,4,8-12,15-16H2,1-3H3
• InChIKey: LHKFIZOALNIXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(3-methoxyphenyl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• IUPAC传统名: N-({7-[3-(3-methoxyphenyl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)propane-1-sulfonamide
• 别名: N-({7-[3-(3-methoxyphenyl)propanoyl]-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): 1.518219
• LogD (pH = 7.4): 1.6846032
• Log P: 1.6875339
• 摩尔折射率: 121.3168 cm^3
• 极化性: 47.51266 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5