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

• ChemBase编号: 341085
• 分子式: C24H29F2N3O3
• 平均质量: 445.5021664
• 单一同位素质量: 445.21769824
• SMILES: N1(C(=O)Cc2c(ccc(c2)F)F)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1cc(F)ccc1F
• InChI: InChI=1S/C24H29F2N3O3/c25-21-2-3-22(26)19(14-21)15-24(31)29-10-12-32-23-4-1-18(13-20(23)17-29)16-28-7-5-27(6-8-28)9-11-30/h1-4,13-14,30H,5-12,15-17H2
• InChIKey: NTPKRDSLTWHKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-difluorophenyl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(2,5-difluorophenyl)-1-(7-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 2-[4-({4-[(2,5-difluorophenyl)acetyl]-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): -0.49572948
• LogD (pH = 7.4): 1.2744482
• Log P: 2.0304987
• 摩尔折射率: 119.4059 cm^3
• 极化性: 45.466927 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 4.1
• LOG S: -2.2
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6