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

• ChemBase编号: 313454
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)C(N2CCOCC2)C)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H36N4O3/c1-22(29-13-16-33-17-14-29)27(32)31-15-18-34-26-8-7-23(19-24(26)21-31)20-28-9-11-30(12-10-28)25-5-3-2-4-6-25/h2-8,19,22H,9-18,20-21H2,1H3
• InChIKey: BOZMQQCAVGLKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
• 别名: 4-[2-(4-morpholinyl)propanoyl]-7-[(4-phenyl-1-piperazinyl)methyl]-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): 0.18065864
• LogD (pH = 7.4): 2.266837
• Log P: 2.7337396
• 摩尔折射率: 135.4548 cm^3
• 极化性: 52.123722 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.22
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5