methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 379970
• 分子式: C25H23FN4O4S
• 平均质量: 494.5379232
• 单一同位素质量: 494.14240446
• SMILES: c1(c(c2c(s1)nc(CN(Cc1onc(c1)C)C)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)/C=C/c1cccc(c1)F)ccc(n2)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C25H23FN4O4S/c1-15-11-19(34-29-15)14-30(2)13-18-8-9-20-22(23(25(32)33-3)35-24(20)27-18)28-21(31)10-7-16-5-4-6-17(26)12-16/h4-12H,13-14H2,1-3H3,(H,28,31)/b10-7+
• InChIKey: ZEWWOYNJNAMGLR-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.841895
• LogD (pH = 7.4): 4.65627
• Log P: 4.6880794
• 摩尔折射率: 133.0429 cm^3
• 极化性: 49.628445 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.38
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8