methyl 6-(azepan-1-ylmethyl)-3-(2-chloro-6-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 640195
• 分子式: C23H23ClFN3O3S
• 平均质量: 475.9634232
• 单一同位素质量: 475.11326851
• SMILES: c1(c(c2c(s1)nc(CN1CCCCCC1)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1c(F)cccc1Cl)ccc(n2)CN1CCCCCC1
• InChI: InChI=1S/C23H23ClFN3O3S/c1-31-23(30)20-19(27-21(29)18-16(24)7-6-8-17(18)25)15-10-9-14(26-22(15)32-20)13-28-11-4-2-3-5-12-28/h6-10H,2-5,11-13H2,1H3,(H,27,29)
• InChIKey: SLLJEPSQOYZOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(azepan-1-ylmethyl)-3-(2-chloro-6-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(azepan-1-ylmethyl)-3-(2-chloro-6-fluorobenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(1-azepanylmethyl)-3-[(2-chloro-6-fluorobenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.640488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7405972
• LogD (pH = 7.4): 5.4246144
• Log P: 5.6611857
• 摩尔折射率: 124.3214 cm^3
• 极化性: 47.29168 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.75
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5