methyl 3-(4-methylbenzamido)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 490569
• 分子式: C27H25N3O4S
• 平均质量: 487.5701
• 单一同位素质量: 487.1565773
• SMILES: c1(c(c2c(s1)nc(CN1Cc3c(OCC1)cccc3)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1)C)ccc(n2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C27H25N3O4S/c1-17-7-9-18(10-8-17)25(31)29-23-21-12-11-20(28-26(21)35-24(23)27(32)33-2)16-30-13-14-34-22-6-4-3-5-19(22)15-30/h3-12H,13-16H2,1-2H3,(H,29,31)
• InChIKey: NOGCTXQVPSUBTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methylbenzamido)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(4-methylbenzamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-[(4-methylbenzoyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.146236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.192159
• LogD (pH = 7.4): 5.791538
• Log P: 5.8084283
• 摩尔折射率: 136.7052 cm^3
• 极化性: 52.18589 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.59
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5