N-({3-methyl-7-[(2E)-4-methylpent-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 522952
• 分子式: C24H29N3O2S
• 平均质量: 423.57096
• 单一同位素质量: 423.19804818
• SMILES: N1(C(=O)/C=C/C(C)C)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/C(C)C
• InChI: InChI=1S/C24H29N3O2S/c1-17(2)9-10-24(29)27-12-11-21-19(15-27)13-25-18(3)22(21)14-26-23(28)16-30-20-7-5-4-6-8-20/h4-10,13,17H,11-12,14-16H2,1-3H3,(H,26,28)/b10-9+
• InChIKey: MMCAHIVQGVEOOB-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7348976
• LogD (pH = 7.4): 2.9030387
• Log P: 2.9057121
• 摩尔折射率: 124.4095 cm^3
• 极化性: 47.371105 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6