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

• ChemBase编号: 775946
• 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(C(c1nocc1)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(C(c1nocc1)C)C
• InChI: InChI=1S/C25H23FN4O4S/c1-15(20-11-12-34-29-20)30(2)14-18-8-9-19-22(23(25(32)33-3)35-24(19)27-18)28-21(31)10-7-16-5-4-6-17(26)13-16/h4-13,15H,14H2,1-3H3,(H,28,31)/b10-7+
• InChIKey: LKLRXCJEAXKXDW-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[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.73
• LOG S: -5.28
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7

JChem

• LogD (pH = 5.5): 4.7992244
• LogD (pH = 7.4): 5.2757044
• Log P: 5.2869444
• 摩尔折射率: 132.5456 cm^3
• 极化性: 49.705353 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: false
• Acid pKa: 11.432374
• 质子受体: 5
• 质子供体: 1