methyl 4-oxo-4-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butanoate

• ChemBase编号: 317845
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)CCC(=O)OC)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H32N4O4/c1-32-25(31)8-7-24(30)29-14-15-33-23-6-5-20(16-21(23)18-29)17-27-10-12-28(13-11-27)19-22-4-2-3-9-26-22/h2-6,9,16H,7-8,10-15,17-19H2,1H3
• InChIKey: INYHUIDICRXPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butanoate
• IUPAC传统名: methyl 4-oxo-4-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanoate
• 别名: methyl 4-oxo-4-[7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]butanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.83468276
• LogD (pH = 7.4): 0.8090634
• Log P: 1.1598865
• 摩尔折射率: 125.5548 cm^3
• 极化性: 49.045113 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.21
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7