N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 423940
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c1(c2c(CN(Cc3cc4c(OCC4)cc3)CC2)cnc1C)CNC(=O)CSc1ccccc1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H29N3O2S/c1-19-25(15-29-27(31)18-33-23-5-3-2-4-6-23)24-9-11-30(17-22(24)14-28-19)16-20-7-8-26-21(13-20)10-12-32-26/h2-8,13-14H,9-12,15-18H2,1H3,(H,29,31)
• InChIKey: AJFFPWWIAZLENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-{[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.142006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.250242
• LogD (pH = 7.4): 2.9882755
• Log P: 3.4109924
• 摩尔折射率: 135.0529 cm^3
• 极化性: 51.79599 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7