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

• ChemBase编号: 383826
• 分子式: C28H31FN4O2
• 平均质量: 474.5697432
• 单一同位素质量: 474.24310447
• SMILES: N1(C(=O)Cc2cc(F)ccc2)Cc2c(OCC1)ccc(c2)CN1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C28H31FN4O2/c29-25-5-3-4-22(17-25)18-28(34)33-14-15-35-27-8-7-23(16-24(27)20-33)19-31-10-12-32(13-11-31)21-26-6-1-2-9-30-26/h1-9,16-17H,10-15,18-21H2
• InChIKey: PCOTVFUFOIEMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-(7-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-[(3-fluorophenyl)acetyl]-7-{[4-(2-pyridinylmethyl)-1-piperazinyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1716025
• LogD (pH = 7.4): 2.8153484
• Log P: 3.1661713
• 摩尔折射率: 134.8307 cm^3
• 极化性: 51.99254 Å^3
• 极化表面积: 48.91 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: 4.75
• LOG S: -2.83
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6