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

• ChemBase编号: 817699
• 分子式: C25H26N4O3S
• 平均质量: 462.56394
• 单一同位素质量: 462.17256171
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1noc2c1CCCC2)/C=C/c1cccs1
• InChI: InChI=1S/C25H26N4O3S/c1-16-21(14-27-23(30)9-8-18-5-4-12-33-18)19-10-11-29(15-17(19)13-26-16)25(31)24-20-6-2-3-7-22(20)32-28-24/h4-5,8-9,12-13H,2-3,6-7,10-11,14-15H2,1H3,(H,27,30)/b9-8+
• InChIKey: KDMJTZXFHMKWIC-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9621754
• LogD (pH = 7.4): 3.1302967
• Log P: 3.1329696
• 摩尔折射率: 129.0936 cm^3
• 极化性: 47.573746 Å^3
• 极化表面积: 88.33 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: 3.17
• LOG S: -6.92
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5