2-(phenylsulfanyl)-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: 664307
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ncccn1)CSc1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c32-25(20-34-23-5-2-1-3-6-23)31-15-16-33-24-8-7-21(17-22(24)19-31)18-29-11-13-30(14-12-29)26-27-9-4-10-28-26/h1-10,17H,11-16,18-20H2
• InChIKey: DMNAKBKPVDLBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-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-(phenylsulfanyl)-1-(7-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(phenylthio)acetyl]-7-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.775822
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6341002
• LogD (pH = 7.4): 3.0626552
• Log P: 3.238711
• 摩尔折射率: 137.4731 cm^3
• 极化性: 52.27424 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6