ethyl 4-{[4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 365639
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: N1(C(=O)c2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccs1
• InChI: InChI=1S/C22H27N3O4S/c1-2-28-22(27)24-9-7-23(8-10-24)15-17-5-6-19-18(14-17)16-25(11-12-29-19)21(26)20-4-3-13-30-20/h3-6,13-14H,2,7-12,15-16H2,1H3
• InChIKey: OGYKWSQVVMFXJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-(thiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-(thiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[4-(2-thienylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 1.5958881
• LogD (pH = 7.4): 2.5269368
• Log P: 2.5709064
• 摩尔折射率: 116.1627 cm^3
• 极化性: 44.358055 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.59
• LOG S: -3.89
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0