methyl 3-(3-chlorobenzamido)-6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 393302
• 分子式: C22H19ClN4O4S
• 平均质量: 470.92866
• 单一同位素质量: 470.08155379
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nocc1)C)cc2)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1)Cl)ccc(n2)CN(Cc1nocc1)C
• InChI: InChI=1S/C22H19ClN4O4S/c1-27(12-16-8-9-31-26-16)11-15-6-7-17-18(19(22(29)30-2)32-21(17)24-15)25-20(28)13-4-3-5-14(23)10-13/h3-10H,11-12H2,1-2H3,(H,25,28)
• InChIKey: BNZCZCRIQZKWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorobenzamido)-6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(3-chlorobenzamido)-6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(3-chlorobenzoyl)amino]-6-{[(3-isoxazolylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.306838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.350483
• LogD (pH = 7.4): 4.667738
• Log P: 4.6742654
• 摩尔折射率: 122.8944 cm^3
• 极化性: 46.55354 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: 2.99
• LOG S: -4.34
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7