1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 793361
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(CC(=O)N2CCN(c3ccc(C(=O)C)cc3)CC2)Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CC(=O)N2CCN(CC2)c2ccc(cc2)C(=O)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C26H33N3O4/c1-4-23-17-27(16-21-15-24(32-3)9-10-25(21)33-23)18-26(31)29-13-11-28(12-14-29)22-7-5-20(6-8-22)19(2)30/h5-10,15,23H,4,11-14,16-18H2,1-3H3
• InChIKey: LGFJGBSJDPHKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 1-(4-{4-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5445468
• LogD (pH = 7.4): 2.6999867
• Log P: 2.7811527
• 摩尔折射率: 129.1525 cm^3
• 极化性: 49.520885 Å^3
• 极化表面积: 62.32 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: 3.54
• LOG S: -2.82
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4