1-[4-({4-[3-(dimethylamino)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 603304
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C25H32N4O3/c1-19(30)28-11-9-27(10-12-28)17-20-7-8-24-22(15-20)18-29(13-14-32-24)25(31)21-5-4-6-23(16-21)26(2)3/h4-8,15-16H,9-14,17-18H2,1-3H3
• InChIKey: SNGDVDPGMZXZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62389475
• LogD (pH = 7.4): 1.7218416
• Log P: 1.7899697
• 摩尔折射率: 127.3292 cm^3
• 极化性: 47.93829 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3