2-methoxy-2-phenyl-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 670273
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COC(C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-34-25(22-6-3-2-4-7-22)26(33)32-16-17-35-24-9-8-21(18-23(24)20-32)19-30-12-14-31(15-13-30)27-28-10-5-11-29-27/h2-11,18,25H,12-17,19-20H2,1H3
• InChIKey: HDAPRNWFMMLWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[methoxy(phenyl)acetyl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-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): 1.404952
• LogD (pH = 7.4): 2.8335056
• Log P: 3.0095608
• 摩尔折射率: 135.879 cm^3
• 极化性: 51.756866 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: 3.31
• LOG S: -3.2
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5