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

• ChemBase编号: 599394
• 分子式: C21H21N3O5S
• 平均质量: 427.47354
• 单一同位素质量: 427.12019179
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OC)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(CC(=O)OC)C
• InChI: InChI=1S/C21H21N3O5S/c1-24(12-16(25)28-2)11-14-9-10-15-17(18(21(27)29-3)30-20(15)22-14)23-19(26)13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,23,26)
• InChIKey: DKZJIUVJWCASME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.995289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3825848
• LogD (pH = 7.4): 3.52141
• Log P: 3.5236075
• 摩尔折射率: 113.4109 cm^3
• 极化性: 43.52919 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.55
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7