1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 741898
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: N1(C(=O)CCCc2sccc2)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C24H33N3O3S/c28-14-12-25-8-10-26(11-9-25)18-20-6-7-23-21(17-20)19-27(13-15-30-23)24(29)5-1-3-22-4-2-16-31-22/h2,4,6-7,16-17,28H,1,3,5,8-15,18-19H2
• InChIKey: MWBBPDMAAOJDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(thiophen-2-yl)butan-1-one
• 别名: 2-[4-({4-[4-(2-thienyl)butanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.020885158
• LogD (pH = 7.4): 1.791063
• Log P: 2.5471137
• 摩尔折射率: 125.219 cm^3
• 极化性: 48.447674 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.28
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8