1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 478499
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: N1(C(=O)CCc2nccnc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C27H31N5O2/c33-27(9-7-24-19-28-10-11-29-24)32-16-17-34-26-8-6-22(18-23(26)21-32)20-30-12-14-31(15-13-30)25-4-2-1-3-5-25/h1-6,8,10-11,18-19H,7,9,12-17,20-21H2
• InChIKey: KGLZBFZAOXPIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 7-[(4-phenyl-1-piperazinyl)methyl]-4-[3-(2-pyrazinyl)propanoyl]-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): 0.052831188
• LogD (pH = 7.4): 1.7506357
• Log P: 2.209457
• 摩尔折射率: 133.0427 cm^3
• 极化性: 51.068275 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: 1.39
• LOG S: -3.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6