ethyl 4-[(4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 448288
• 分子式: C22H30N6O4S
• 平均质量: 474.5764
• 单一同位素质量: 474.20492447
• SMILES: n1(c(nnc1)SCC(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C22H30N6O4S/c1-3-31-22(30)27-8-6-26(7-9-27)13-17-4-5-19-18(12-17)14-28(10-11-32-19)20(29)15-33-21-24-23-16-25(21)2/h4-5,12,16H,3,6-11,13-15H2,1-2H3
• InChIKey: SCUZAIXWBGZZFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.66872
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35084784
• LogD (pH = 7.4): 0.5803399
• Log P: 0.62431294
• 摩尔折射率: 128.5487 cm^3
• 极化性: 48.541084 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.1
• LOG S: -3.44
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 5