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

• ChemBase编号: 386068
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(C(=O)OCC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H31N3O5/c1-4-30-24(29)26-9-7-25(8-10-26)15-19-5-6-22-20(14-19)16-27(11-12-31-22)23(28)21-13-17(2)32-18(21)3/h5-6,13-14H,4,7-12,15-16H2,1-3H3
• InChIKey: FSIKFCBMLNZURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2223742
• LogD (pH = 7.4): 2.1534235
• Log P: 2.1973932
• 摩尔折射率: 122.0856 cm^3
• 极化性: 46.086735 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -4.29
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 3