1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 497369
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(N2CCN(C(=O)CN3Cc4c(OC(c5cscc5)C3)cccc4)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1)C
• InChI: InChI=1S/C25H29N5O2S/c1-18-13-26-19(2)25(27-18)30-10-8-29(9-11-30)24(31)16-28-14-20-5-3-4-6-22(20)32-23(15-28)21-7-12-33-17-21/h3-7,12-13,17,23H,8-11,14-16H2,1-2H3
• InChIKey: GFCLNDSMIQAHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,6-dimethylpyrazin-2-yl)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-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[4-(3,6-dimethyl-2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1558349
• LogD (pH = 7.4): 2.3407302
• Log P: 2.4286141
• 摩尔折射率: 129.915 cm^3
• 极化性: 49.57046 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4