(2E)-N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 398494
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H25N3O4S/c1-17-22(15-28-25(30)7-5-20-3-2-12-34-20)21-8-9-29(16-19(21)14-27-17)26(31)18-4-6-23-24(13-18)33-11-10-32-23/h2-7,12-14H,8-11,15-16H2,1H3,(H,28,30)/b7-5+
• InChIKey: YNNBDIIRZJKRGR-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.939955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5085626
• LogD (pH = 7.4): 2.6766856
• Log P: 2.6793585
• 摩尔折射率: 131.4673 cm^3
• 极化性: 49.390507 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.52
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5