2-(2,5-dimethoxyphenyl)-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: 565036
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C26H35N3O5/c1-32-23-4-6-24(33-2)21(16-23)17-26(31)29-12-14-34-25-5-3-20(15-22(25)19-29)18-28-9-7-27(8-10-28)11-13-30/h3-6,15-16,30H,7-14,17-19H2,1-2H3
• InChIKey: KSJDYYIGZMPCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-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-dimethoxyphenyl)-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-dimethoxyphenyl)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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0964758
• LogD (pH = 7.4): 0.6737018
• Log P: 1.4297523
• 摩尔折射率: 131.8995 cm^3
• 极化性: 51.14898 Å^3
• 极化表面积: 74.71 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: 7
• 质子供体: 1
• Log P: 3.74
• LOG S: -1.43
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 6