1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 425910
• 分子式: C26H29N3O2S
• 平均质量: 447.59236
• 单一同位素质量: 447.19804818
• SMILES: N1(C(=O)Cc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C26H29N3O2S/c30-26(18-24-7-4-16-32-24)29-14-15-31-25-9-8-21(17-22(25)20-29)19-27-10-12-28(13-11-27)23-5-2-1-3-6-23/h1-9,16-17H,10-15,18-20H2
• InChIKey: UREMWABWVVQOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(thiophen-2-yl)ethanone
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-(2-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0825777
• LogD (pH = 7.4): 3.7803776
• Log P: 4.2391987
• 摩尔折射率: 130.0692 cm^3
• 极化性: 49.668484 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -4.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5