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

• ChemBase编号: 628092
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: N1(C(=O)CCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C27H31N3O2S/c31-27(11-9-25-7-4-18-33-25)30-16-17-32-26-10-8-22(19-23(26)21-30)20-28-12-14-29(15-13-28)24-5-2-1-3-6-24/h1-8,10,18-19H,9,11-17,20-21H2
• InChIKey: GTBFONAJGZHWKJ-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}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-[3-(2-thienyl)propanoyl]-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): 2.5271459
• LogD (pH = 7.4): 4.224946
• Log P: 4.6837673
• 摩尔折射率: 134.8242 cm^3
• 极化性: 51.51141 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.79
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6