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

• ChemBase编号: 421460
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: N1(C(=O)/C=C/c2ccccc2)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C25H25N3O2S/c1-18-23(15-27-24(29)13-20-10-12-31-17-20)22-9-11-28(16-21(22)14-26-18)25(30)8-7-19-5-3-2-4-6-19/h2-8,10,12,14,17H,9,11,13,15-16H2,1H3,(H,27,29)/b8-7+
• InChIKey: QTZMUVWQMOSSAO-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(thiophen-3-yl)acetamide
• 别名: N-({3-methyl-7-[(2E)-3-phenyl-2-propenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.099923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8431375
• LogD (pH = 7.4): 3.0112786
• Log P: 3.013952
• 摩尔折射率: 124.7772 cm^3
• 极化性: 47.111954 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6