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

• ChemBase编号: 394403
• 分子式: C24H29N3O6S
• 平均质量: 487.56856
• 单一同位素质量: 487.17770666
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C24H29N3O6S/c1-2-30-24(29)26-7-5-25(6-8-26)14-17-3-4-19-18(13-17)15-27(9-10-31-19)23(28)22-21-20(16-34-22)32-11-12-33-21/h3-4,13,16H,2,5-12,14-15H2,1H3
• InChIKey: UOBADCONTWNECZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1090207
• LogD (pH = 7.4): 2.0400693
• Log P: 2.0840387
• 摩尔折射率: 127.1201 cm^3
• 极化性: 48.71551 Å^3
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.9
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 3