N-{[3-methyl-7-(2-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 348486
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: N1(C(=O)C(Oc2ccccc2)C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C27H29N3O3S/c1-18-24(16-29-26(31)23-11-7-8-12-25(23)34-3)22-13-14-30(17-20(22)15-28-18)27(32)19(2)33-21-9-5-4-6-10-21/h4-12,15,19H,13-14,16-17H2,1-3H3,(H,29,31)
• InChIKey: VAHIAHDHXAKAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(2-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(2-phenoxypropanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[3-methyl-7-(2-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.357455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4369814
• LogD (pH = 7.4): 3.6051242
• Log P: 3.6077976
• 摩尔折射率: 136.4187 cm^3
• 极化性: 52.140823 Å^3
• 极化表面积: 71.53 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: 2.69
• LOG S: -5.97
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6