methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 858777
• 分子式: C25H22FN3O4S
• 平均质量: 479.5232832
• 单一同位素质量: 479.13150542
• SMILES: c1(c(c2c(s1)nc(CN(Cc1occc1)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(Cc1ccco1)C
• InChI: InChI=1S/C25H22FN3O4S/c1-29(15-19-7-4-12-33-19)14-18-9-10-20-22(23(25(31)32-2)34-24(20)27-18)28-21(30)11-8-16-5-3-6-17(26)13-16/h3-13H,14-15H2,1-2H3,(H,28,30)/b11-8+
• InChIKey: FHSQQFKCKRQRPD-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-{[(2-furylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.432382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0653825
• LogD (pH = 7.4): 5.245499
• Log P: 5.3324094
• 摩尔折射率: 129.5228 cm^3
• 极化性: 48.72552 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.11
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8