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

• ChemBase编号: 582077
• 分子式: C22H23N3O5S
• 平均质量: 441.50012
• 单一同位素质量: 441.13584185
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OC)C)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1)ccc(n2)CN(CC(=O)OC)C
• InChI: InChI=1S/C22H23N3O5S/c1-25(13-18(27)29-2)12-15-9-10-16-19(20(22(28)30-3)31-21(16)23-15)24-17(26)11-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3,(H,24,26)
• InChIKey: YNHCVEHONUXTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.160637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3626761
• LogD (pH = 7.4): 3.5016072
• Log P: 3.5037727
• 摩尔折射率: 117.4623 cm^3
• 极化性: 45.386314 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.81
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 8