3-phenyl-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propane-1,2-dione

• ChemBase编号: 554150
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)C(=O)Cc2ccccc2)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c34-27(19-23-6-2-1-3-7-23)29(35)33-16-17-36-28-10-9-24(18-25(28)21-33)20-31-12-14-32(15-13-31)22-26-8-4-5-11-30-26/h1-11,18H,12-17,19-22H2
• InChIKey: LNHUQVIKXUZCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propane-1,2-dione
• IUPAC传统名: 3-phenyl-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propane-1,2-dione
• 别名: 1-oxo-3-phenyl-1-[7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetone

理论计算性质

JChem

• Acid pKa: 14.686349
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7872095
• LogD (pH = 7.4): 3.1638315
• Log P: 3.312689
• 摩尔折射率: 139.9603 cm^3
• 极化性: 54.262352 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.79
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7