3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 379758
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(N2CCN(C(=O)CCN3Cc4c(OC(C3)CC)ccc(c4)OC)CC2)ncccn1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCN(CC2)c2ncccn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H31N5O3/c1-3-19-17-26(16-18-15-20(30-2)5-6-21(18)31-19)10-7-22(29)27-11-13-28(14-12-27)23-24-8-4-9-25-23/h4-6,8-9,15,19H,3,7,10-14,16-17H2,1-2H3
• InChIKey: DFZMQSNZVDWIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-ethyl-7-methoxy-4-{3-oxo-3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.38146895
• LogD (pH = 7.4): 1.3941145
• Log P: 2.2157936
• 摩尔折射率: 120.0594 cm^3
• 极化性: 45.846672 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4