1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(furan-2-yl)-3-phenylpropan-1-one

• ChemBase编号: 436609
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)CC(c2occc2)c2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-22(33)31-13-11-30(12-14-31)20-23-9-10-27-25(18-23)21-32(15-17-36-27)29(34)19-26(28-8-5-16-35-28)24-6-3-2-4-7-24/h2-10,16,18,26H,11-15,17,19-21H2,1H3
• InChIKey: FOBRBDZXXQWMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-(furan-2-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(furan-2-yl)-3-phenylpropan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[3-(2-furyl)-3-phenylpropanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3509332
• LogD (pH = 7.4): 2.4417367
• Log P: 2.5097759
• 摩尔折射率: 138.6645 cm^3
• 极化性: 53.47193 Å^3
• 极化表面积: 66.23 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: 2.61
• LOG S: -2.85
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6