methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 730288
• 分子式: C23H22FN3O4S
• 平均质量: 455.5018832
• 单一同位素质量: 455.13150542
• SMILES: c1(c(c2c(s1)nc(CN1CCOCC1)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)CN1CCOCC1
• InChI: InChI=1S/C23H22FN3O4S/c1-30-23(29)21-20(26-19(28)8-5-15-3-2-4-16(24)13-15)18-7-6-17(25-22(18)32-21)14-27-9-11-31-12-10-27/h2-8,13H,9-12,14H2,1H3,(H,26,28)/b8-5+
• InChIKey: BTUWMQCXWWSAJW-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-[(2E)-3-(3-fluorophenyl)prop-2-enamido]-6-(morpholin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}-6-(4-morpholinylmethyl)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): 4.188049
• LogD (pH = 7.4): 4.327056
• Log P: 4.3291893
• 摩尔折射率: 121.5938 cm^3
• 极化性: 45.929142 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.08
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6