methyl 3-benzamido-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 857178
• 分子式: C23H22N4O4S
• 平均质量: 450.51018
• 单一同位素质量: 450.1361762
• SMILES: c1(c(c2c(s1)nc(CN(Cc1onc(c1)C)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C23H22N4O4S/c1-14-11-17(31-26-14)13-27(2)12-16-9-10-18-19(20(23(29)30-3)32-22(18)24-16)25-21(28)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,25,28)
• InChIKey: IQHQEUCGVCWHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-6-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-6-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.995298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.193959
• LogD (pH = 7.4): 4.0082455
• Log P: 4.04012
• 摩尔折射率: 123.0808 cm^3
• 极化性: 46.40351 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.23
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7