methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 765929
• 分子式: C21H19ClFN3O5S
• 平均质量: 479.9090632
• 单一同位素质量: 479.07179762
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OC)C)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)CN(Cc1ccc2c(n1)sc(c2NC(=O)c1c(F)cccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C21H19ClFN3O5S/c1-26(10-15(27)30-2)9-11-7-8-12-17(18(21(29)31-3)32-20(12)24-11)25-19(28)16-13(22)5-4-6-14(16)23/h4-8H,9-10H2,1-3H3,(H,25,28)
• InChIKey: LJKHFYIGRTYGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chloro-6-fluorobenzoyl)amino]-6-{[(2-methoxy-2-oxoethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 摩尔折射率: 118.4321 cm^3
• 极化性: 45.211994 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 8.5806055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.128988
• LogD (pH = 7.4): 4.2419224
• Log P: 4.2703543

Provided by Chembridge

• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.79