1-{7-[(4-acetylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-(2,3-dihydro-1H-isoindol-2-yl)butan-1-one

• ChemBase编号: 786071
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)CCCN2Cc3c(C2)cccc3)Cc2c(OCC1)ccc(c2)CN1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)C(=O)C)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H36N4O3/c1-22(33)31-13-11-29(12-14-31)18-23-8-9-27-26(17-23)21-32(15-16-35-27)28(34)7-4-10-30-19-24-5-2-3-6-25(24)20-30/h2-3,5-6,8-9,17H,4,7,10-16,18-21H2,1H3
• InChIKey: FCWZHZRUTACRQK-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}-4-(2,3-dihydro-1H-isoindol-2-yl)butan-1-one
• IUPAC传统名: 1-{7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-(1,3-dihydroisoindol-2-yl)butan-1-one
• 别名: 7-[(4-acetyl-1-piperazinyl)methyl]-4-[4-(1,3-dihydro-2H-isoindol-2-yl)butanoyl]-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): -1.9123018
• LogD (pH = 7.4): 0.94343495
• Log P: 1.7206242
• 摩尔折射率: 138.2807 cm^3
• 极化性: 53.333355 Å^3
• 极化表面积: 56.33 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: 2.09
• LOG S: -1.05
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6