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

• ChemBase编号: 752819
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)Cc2c(c(CNC(=O)Cc3cscc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)Cc1cscc1)C
• InChI: InChI=1S/C26H27N3O3S/c1-18-24(15-28-25(30)13-20-10-12-33-17-20)23-9-11-29(16-21(23)14-27-18)26(31)8-5-19-3-6-22(32-2)7-4-19/h3-8,10,12,14,17H,9,11,13,15-16H2,1-2H3,(H,28,30)/b8-5+
• InChIKey: GIWUOHIUNDTEPB-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6854663
• LogD (pH = 7.4): 2.8536074
• Log P: 2.8562808
• 摩尔折射率: 131.2404 cm^3
• 极化性: 49.631783 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: 2.84
• LOG S: -6.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6