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

• ChemBase编号: 467575
• 分子式: C24H24FN3O5S
• 平均质量: 485.5278632
• 单一同位素质量: 485.1420701
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OCC)C)cc2)NC(=O)/C=C/c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc2c(n1)sc(c2NC(=O)/C=C/c1cccc(c1)F)C(=O)OC)C
• InChI: InChI=1S/C24H24FN3O5S/c1-4-33-20(30)14-28(2)13-17-9-10-18-21(22(24(31)32-3)34-23(18)26-17)27-19(29)11-8-15-6-5-7-16(25)12-15/h5-12H,4,13-14H2,1-3H3,(H,27,29)/b11-8+
• InChIKey: TWLVXYGFDAMFPO-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.432373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.387469
• LogD (pH = 7.4): 4.526246
• Log P: 4.5283747
• 摩尔折射率: 128.1216 cm^3
• 极化性: 48.591877 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.65
• LOG S: -5.35
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8