1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 481822
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: N1(CC(=O)N2CCN(c3c(OC)cccc3)CC2)Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C26H29N3O3S/c1-31-24-9-5-3-7-22(24)28-11-13-29(14-12-28)26(30)18-27-16-20-6-2-4-8-23(20)32-25(17-27)21-10-15-33-19-21/h2-10,15,19,25H,11-14,16-18H2,1H3
• InChIKey: PTJQVWMINNVLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5767403
• LogD (pH = 7.4): 3.7612102
• Log P: 3.8490899
• 摩尔折射率: 131.1955 cm^3
• 极化性: 50.345066 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.79
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4