5-ethyl-N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 465606
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)/C=C/c3sccc3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C23H24N4O3S/c1-3-17-11-21(26-30-17)23(29)25-13-20-15(2)24-12-16-14-27(9-8-19(16)20)22(28)7-6-18-5-4-10-31-18/h4-7,10-12H,3,8-9,13-14H2,1-2H3,(H,25,29)/b7-6+
• InChIKey: CUTVEGVKVYBPKW-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-({3-methyl-7-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-({3-methyl-7-[(2E)-3-(2-thienyl)-2-propenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.4679108
• LogD (pH = 7.4): 2.6360312
• Log P: 2.6387055
• 摩尔折射率: 121.2536 cm^3
• 极化性: 44.699524 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.870916
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.85
• LOG S: -6.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1