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

• ChemBase编号: 361568
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: c1(c(c2c(s1)nc(CN1Cc3c(OCC1)cccc3)cc2)NC(=O)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C(C)C)ccc(n2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O4S/c1-14(2)21(27)25-19-17-9-8-16(24-22(17)31-20(19)23(28)29-3)13-26-10-11-30-18-7-5-4-6-15(18)12-26/h4-9,14H,10-13H2,1-3H3,(H,25,27)
• InChIKey: XDZKLRAPGWYLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropanamido)-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-(2-methylpropanamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-(isobutyrylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.202119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.065415
• LogD (pH = 7.4): 4.667339
• Log P: 4.684355
• 摩尔折射率: 120.1949 cm^3
• 极化性: 46.38629 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.17
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4